(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium

C69H120N6O18 — CID 161412770

IUPAC(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium
SMILESCC(C)CC(CC(=O)O)CC(=O)O.CC(C)CC(CC(N)=O)CC(=O)O.CC(C)CC(CN)CC(=O)O.CC(C)CC1CC(=O)OC(=O)C1.CC(C)C[C@H](CC(N)=O)CC(=O)O.CC(C)C[C@H](CC(N)=O)CC(=O)[O-].C[C@@H](N)c1ccccc1.C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/3C9H17NO3.C9H16O4.C9H14O3.C8H17NO2.2C8H11N/c4*1-6(2)3-7(4-8(10)11)5-9(12)13;1-6(2)3-7-4-8(10)12-9(11)5-7;1-6(2)3-7(5-9)4-8(10)11;2*1-7(9)8-5-3-2-4-6-8/h3*6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13);6-7H,3-5H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);2*2-7H,9H2,1H3/t2*7-;;;;;2*7-/m11....11/s1
InChIKeyVVRRBSFYXGRHLK-WULVLQSSSA-N
MW1321.74 g/mol
LogP8.55
Rot. Bonds33

About (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium

(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium (PubChem CID 161412770) has the molecular formula C69H120N6O18 and a molecular weight of 1321.74 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium
PubChem CID161412770
Molecular FormulaC69H120N6O18
Molecular Weight1321.74 g/mol
Exact Mass1320.87
IUPAC Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium
SMILESCC(C)CC(CC(=O)O)CC(=O)O.CC(C)CC(CC(N)=O)CC(=O)O.CC(C)CC(CN)CC(=O)O.CC(C)CC1CC(=O)OC(=O)C1.CC(C)C[C@H](CC(N)=O)CC(=O)O.CC(C)C[C@H](CC(N)=O)CC(=O)[O-].C[C@@H](N)c1ccccc1.C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/3C9H17NO3.C9H16O4.C9H14O3.C8H17NO2.2C8H11N/c4*1-6(2)3-7(4-8(10)11)5-9(12)13;1-6(2)3-7-4-8(10)12-9(11)5-7;1-6(2)3-7(5-9)4-8(10)11;2*1-7(9)8-5-3-2-4-6-8/h3*6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13);6-7H,3-5H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);2*2-7H,9H2,1H3/t2*7-;;;;;2*7-/m11....11/s1
InChIKeyVVRRBSFYXGRHLK-WULVLQSSSA-N
XLogP8.55
TPSA478.95 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.74
LogP ≤ 58.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium?
The IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium (CID 161412770) is (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium is CC(C)CC(CC(=O)O)CC(=O)O.CC(C)CC(CC(N)=O)CC(=O)O.CC(C)CC(CN)CC(=O)O.CC(C)CC1CC(=O)OC(=O)C1.CC(C)C[C@H](CC(N)=O)CC(=O)O.CC(C)C[C@H](CC(N)=O)CC(=O)[O-].C[C@@H](N)c1ccccc1.C[C@@H]([NH3+])c1ccccc1.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium?
The InChIKey is VVRRBSFYXGRHLK-WULVLQSSSA-N. The full InChI is InChI=1S/3C9H17NO3.C9H16O4.C9H14O3.C8H17NO2.2C8H11N/c4*1-6(2)3-7(4-8(10)11)5-9(12)13;1-6(2)3-7-4-8(10)12-9(11)5-7;1-6(2)3-7(5-9)4-8(10)11;2*1-7(9)8-5-3-2-4-6-8/h3*6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13);6-7H,3-5H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);2*2-7H,9H2,1H3/t2*7-;;;;;2*7-/m11....11/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium?
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium has a molecular weight of 1321.74 g/mol, XLogP of 8.55, 33 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;4-(2-methylpropyl)oxane-2,6-dione;3-(2-methylpropyl)pentanedioic acid;(1R)-1-phenylethanamine;[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 161412770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).