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

C14H19N3O6 — CID 11244255

IUPAC(2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(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)/t12-/m0/s1
InChIKeyXMTCOKGMBIHVBJ-LBPRGKRZSA-N
MW325.32 g/mol
LogP1.40
Rot. Bonds9

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

(2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 11244255) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
PubChem CID11244255
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name(2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(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)/t12-/m0/s1
InChIKeyXMTCOKGMBIHVBJ-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid (CID 11244255) is (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid is N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is XMTCOKGMBIHVBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(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)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[(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 (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 11244255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).