6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid

C14H19N3O6 — CID 23105134

IUPAC6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESNCCCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19N3O6/c15-8-2-1-3-12(13(18)19)16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)
InChIKeyYWANTNLZEFHTBV-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.40
Rot. Bonds9

About 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid

6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 23105134) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
PubChem CID23105134
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESNCCCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19N3O6/c15-8-2-1-3-12(13(18)19)16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)
InChIKeyYWANTNLZEFHTBV-UHFFFAOYSA-N
XLogP1.40
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.40
H-Bond Donors ≤ 53
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

(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid (CID 23105134) is 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid is NCCCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is YWANTNLZEFHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c15-8-2-1-3-12(13(18)19)16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19).
What are the key properties of 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 325.32 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 23105134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).