2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid

C20H19N3O8 — CID 150657430

IUPAC2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C20H19N3O8/c21-16(24)10-9-15(19(26)27)22(11-12-5-2-1-3-6-12)18(25)13-7-4-8-14(23(30)31)17(13)20(28)29/h1-8,15H,9-11H2,(H2,21,24)(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyJDDNDOANTLCCKG-HNNXBMFYSA-N
MW429.39 g/mol
LogP1.65
Rot. Bonds10

About 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid

2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid (PubChem CID 150657430) has the molecular formula C20H19N3O8 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid
PubChem CID150657430
Molecular FormulaC20H19N3O8
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C20H19N3O8/c21-16(24)10-9-15(19(26)27)22(11-12-5-2-1-3-6-12)18(25)13-7-4-8-14(23(30)31)17(13)20(28)29/h1-8,15H,9-11H2,(H2,21,24)(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyJDDNDOANTLCCKG-HNNXBMFYSA-N
XLogP1.65
TPSA181.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
N-(3-amino-3-oxopropyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790194
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
CID 70041413
(2S)-5-amino-2-[benzyl-[4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
CID 68703676
(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid
CID 91104183
CID 70569621
CID 70569621
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid (CID 150657430) is 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid is NC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid?
The InChIKey is JDDNDOANTLCCKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O8/c21-16(24)10-9-15(19(26)27)22(11-12-5-2-1-3-6-12)18(25)13-7-4-8-14(23(30)31)17(13)20(28)29/h1-8,15H,9-11H2,(H2,21,24)(H,26,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid?
2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid has a molecular weight of 429.39 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 150657430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).