(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid

C15H22N2O4 — CID 122607486

IUPAC(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
SMILESCc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-6-2-3-7-12(11)10-21-15(20)17-9-5-4-8-13(16)14(18)19/h2-3,6-7,13H,4-5,8-10,16H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyLGZIFHPEAYCMCM-ZDUSSCGKSA-N
MW294.35 g/mol
LogP1.80
Rot. Bonds8

About (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid

(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 122607486) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
PubChem CID122607486
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
SMILESCc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-6-2-3-7-12(11)10-21-15(20)17-9-5-4-8-13(16)14(18)19/h2-3,6-7,13H,4-5,8-10,16H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyLGZIFHPEAYCMCM-ZDUSSCGKSA-N
XLogP1.80
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.80
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

(2S)-2-amino-6-[[2-(aminodiazenyl)phenyl]methoxycarbonylamino]hexanoic acid
CID 102597435
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 138585760
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
CID 89499050
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122705997
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid (CID 122607486) is (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid is Cc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is LGZIFHPEAYCMCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-6-2-3-7-12(11)10-21-15(20)17-9-5-4-8-13(16)14(18)19/h2-3,6-7,13H,4-5,8-10,16H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 122607486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).