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

C14H18N2O5 — CID 107143905

IUPAC(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-3-4-12(14(18)19)15-13(17)9-10-5-7-11(8-6-10)16(20)21/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHGIZNMZGSKIVSL-LBPRGKRZSA-N
MW294.31 g/mol
LogP1.90
Rot. Bonds8

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

(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid (PubChem CID 107143905) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
PubChem CID107143905
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-3-4-12(14(18)19)15-13(17)9-10-5-7-11(8-6-10)16(20)21/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHGIZNMZGSKIVSL-LBPRGKRZSA-N
XLogP1.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
2-[[2-(6-nitroimidazo[1,2-a]pyridin-2-yl)acetyl]amino]hexanoic acid
CID 82032789
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
N-ethyl-2-[[2-(4-nitrophenyl)acetyl]amino]propanamide
CID 47112942
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid (CID 107143905) is (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid?
The InChIKey is HGIZNMZGSKIVSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-4-12(14(18)19)15-13(17)9-10-5-7-11(8-6-10)16(20)21/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 107143905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).