(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid

C20H23N3O6 — CID 21363112

IUPAC(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O6/c21-13-5-4-8-18(19(24)25)22(16-9-11-17(12-10-16)23(27)28)20(26)29-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,24,25)/t18-/m0/s1
InChIKeyBHGLXXYBVFZSJE-SFHVURJKSA-N
MW401.42 g/mol
LogP3.32
Rot. Bonds10

About (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid

(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid (PubChem CID 21363112) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
PubChem CID21363112
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O6/c21-13-5-4-8-18(19(24)25)22(16-9-11-17(12-10-16)23(27)28)20(26)29-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,24,25)/t18-/m0/s1
InChIKeyBHGLXXYBVFZSJE-SFHVURJKSA-N
XLogP3.32
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
CID 99658351
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
CID 77179098
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid (CID 21363112) is (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid is NCCCC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid?
The InChIKey is BHGLXXYBVFZSJE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O6/c21-13-5-4-8-18(19(24)25)22(16-9-11-17(12-10-16)23(27)28)20(26)29-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid?
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid has a molecular weight of 401.42 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid is sourced from PubChem (CID 21363112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).