(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid

C23H44N2O8 — CID 160656686

IUPAC(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CN)CC(=O)O.CC(C)C[C@H](CNC(=O)OC(C)OC(=O)C(C)C)CC(=O)O
InChIInChI=1S/C15H27NO6.C8H17NO2/c1-9(2)6-12(7-13(17)18)8-16-15(20)22-11(5)21-14(19)10(3)4;1-6(2)3-7(5-9)4-8(10)11/h9-12H,6-8H2,1-5H3,(H,16,20)(H,17,18);6-7H,3-5,9H2,1-2H3,(H,10,11)/t11?,12-;7-/m00/s1
InChIKeyRLDIUFPSTRTVJD-PDUCYPADSA-N
MW476.61 g/mol
LogP3.48
Rot. Bonds14

About (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid

(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid (PubChem CID 160656686) has the molecular formula C23H44N2O8 and a molecular weight of 476.61 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
PubChem CID160656686
Molecular FormulaC23H44N2O8
Molecular Weight476.61 g/mol
Exact Mass476.31
IUPAC Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CN)CC(=O)O.CC(C)C[C@H](CNC(=O)OC(C)OC(=O)C(C)C)CC(=O)O
InChIInChI=1S/C15H27NO6.C8H17NO2/c1-9(2)6-12(7-13(17)18)8-16-15(20)22-11(5)21-14(19)10(3)4;1-6(2)3-7(5-9)4-8(10)11/h9-12H,6-8H2,1-5H3,(H,16,20)(H,17,18);6-7H,3-5,9H2,1-2H3,(H,10,11)/t11?,12-;7-/m00/s1
InChIKeyRLDIUFPSTRTVJD-PDUCYPADSA-N
XLogP3.48
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(2R,4R)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87295838
(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87294935
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 53373179
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid (CID 160656686) is (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid is CC(C)C[C@H](CN)CC(=O)O.CC(C)C[C@H](CNC(=O)OC(C)OC(=O)C(C)C)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
The InChIKey is RLDIUFPSTRTVJD-PDUCYPADSA-N. The full InChI is InChI=1S/C15H27NO6.C8H17NO2/c1-9(2)6-12(7-13(17)18)8-16-15(20)22-11(5)21-14(19)10(3)4;1-6(2)3-7(5-9)4-8(10)11/h9-12H,6-8H2,1-5H3,(H,16,20)(H,17,18);6-7H,3-5,9H2,1-2H3,(H,10,11)/t11?,12-;7-/m00/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid has a molecular weight of 476.61 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 160656686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).