(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid

C16H19N3O7 — CID 119360021

IUPAC(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C16H19N3O7/c1-9(2)14(15(21)22)17-13(20)4-3-7-18-11-6-5-10(19(24)25)8-12(11)26-16(18)23/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyMJHYFYHYGUHLQR-AWEZNQCLSA-N
MW365.34 g/mol
LogP1.51
Rot. Bonds8

About (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid

(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid (PubChem CID 119360021) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
PubChem CID119360021
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C16H19N3O7/c1-9(2)14(15(21)22)17-13(20)4-3-7-18-11-6-5-10(19(24)25)8-12(11)26-16(18)23/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyMJHYFYHYGUHLQR-AWEZNQCLSA-N
XLogP1.51
TPSA144.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
CID 119202590
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid (CID 119360021) is (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid is CC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is MJHYFYHYGUHLQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-9(2)14(15(21)22)17-13(20)4-3-7-18-11-6-5-10(19(24)25)8-12(11)26-16(18)23/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid?
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 365.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 119360021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).