(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

C14H15N5O8 — CID 131953081

IUPAC(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C14H15N5O8/c1-18(9(6-11(22)23)14(24)15-5-4-10(20)21)7-2-3-8(19(25)26)13-12(7)16-27-17-13/h2-3,9H,4-6H2,1H3,(H,15,24)(H,20,21)(H,22,23)/t9-/m0/s1
InChIKeyZVCZBCQZSKITFI-VIFPVBQESA-N
MW381.30 g/mol
LogP0.00
Rot. Bonds9

About (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid (PubChem CID 131953081) has the molecular formula C14H15N5O8 and a molecular weight of 381.30 g/mol. Its IUPAC name is (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
PubChem CID131953081
Molecular FormulaC14H15N5O8
Molecular Weight381.30 g/mol
Exact Mass381.09
IUPAC Name(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C14H15N5O8/c1-18(9(6-11(22)23)14(24)15-5-4-10(20)21)7-2-3-8(19(25)26)13-12(7)16-27-17-13/h2-3,9H,4-6H2,1H3,(H,15,24)(H,20,21)(H,22,23)/t9-/m0/s1
InChIKeyZVCZBCQZSKITFI-VIFPVBQESA-N
XLogP0.00
TPSA189.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
CID 159823876
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 101390685
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid (CID 131953081) is (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid is CN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)NCCC(=O)O.
What is the InChIKey of (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is ZVCZBCQZSKITFI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N5O8/c1-18(9(6-11(22)23)14(24)15-5-4-10(20)21)7-2-3-8(19(25)26)13-12(7)16-27-17-13/h2-3,9H,4-6H2,1H3,(H,15,24)(H,20,21)(H,22,23)/t9-/m0/s1.
What are the key properties of (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid?
(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 381.30 g/mol, XLogP of 0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 131953081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).