(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid

C15H22N2O4 — CID 23561663

IUPAC(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
SMILESN[C@@H](CCCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c16-13(14(18)19)9-5-2-6-10-17-15(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyLHQHFPQHUXDMAK-ZDUSSCGKSA-N
MW294.35 g/mol
LogP1.89
Rot. Bonds9

About (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid

(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 23561663) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID23561663
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
SMILESN[C@@H](CCCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c16-13(14(18)19)9-5-2-6-10-17-15(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyLHQHFPQHUXDMAK-ZDUSSCGKSA-N
XLogP1.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid (CID 23561663) is (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid is N[C@@H](CCCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is LHQHFPQHUXDMAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c16-13(14(18)19)9-5-2-6-10-17-15(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid?
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 23561663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).