(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane

C18H29NO4 — CID 158989140

IUPAC(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
SMILESCCC.C[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4.C3H8/c1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;1-3-2/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);3H2,1-2H3/t12-;/m1./s1
InChIKeyJPYIBSWIQQBXII-UTONKHPSSA-N
MW323.43 g/mol
LogP4.22
Rot. Bonds8

About (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane

(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane (PubChem CID 158989140) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane.

Molecular Properties

Compound Name(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
PubChem CID158989140
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
SMILESCCC.C[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4.C3H8/c1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;1-3-2/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);3H2,1-2H3/t12-;/m1./s1
InChIKeyJPYIBSWIQQBXII-UTONKHPSSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 50913723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane?
The IUPAC name of (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane (CID 158989140) is (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane.
What is the SMILES notation for (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane?
The canonical SMILES for (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane is CCC.C[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane?
The InChIKey is JPYIBSWIQQBXII-UTONKHPSSA-N. The full InChI is InChI=1S/C15H21NO4.C3H8/c1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;1-3-2/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);3H2,1-2H3/t12-;/m1./s1.
What are the key properties of (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane?
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane has a molecular weight of 323.43 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane is sourced from PubChem (CID 158989140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).