(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid

C11H13N3O5 — CID 76851981

IUPAC(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O5/c12-11(17)9(5-6-10(15)16)13-7-1-3-8(4-2-7)14(18)19/h1-4,9,13H,5-6H2,(H2,12,17)(H,15,16)/t9-/m0/s1
InChIKeyYYTJHTXGXAWHBG-VIFPVBQESA-N
MW267.24 g/mol
LogP0.73
Rot. Bonds7

About (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid

(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid (PubChem CID 76851981) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
PubChem CID76851981
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O5/c12-11(17)9(5-6-10(15)16)13-7-1-3-8(4-2-7)14(18)19/h1-4,9,13H,5-6H2,(H2,12,17)(H,15,16)/t9-/m0/s1
InChIKeyYYTJHTXGXAWHBG-VIFPVBQESA-N
XLogP0.73
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride
CID 170988161
2-(4-nitroanilino)propanamide
CID 43400796
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
5-(4-nitroanilino)pentanoic acid
CID 28972234
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
4-anilino-4-nitrobutanoic acid
CID 69020991
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
6-(4-nitroanilino)hexanoic acid
CID 15992782
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid (CID 76851981) is (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid?
The InChIKey is YYTJHTXGXAWHBG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13N3O5/c12-11(17)9(5-6-10(15)16)13-7-1-3-8(4-2-7)14(18)19/h1-4,9,13H,5-6H2,(H2,12,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid?
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 76851981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).