methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate

C12H13N3O8 — CID 11759213

IUPACmethyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)O
InChIInChI=1S/C12H13N3O8/c1-6(16)10(12(18)23-2)13-11(17)7-3-8(14(19)20)5-9(4-7)15(21)22/h3-6,10,16H,1-2H3,(H,13,17)/t6-,10+/m0/s1
InChIKeyKLEYMKBMFQAQFJ-QUBYGPBYSA-N
MW327.25 g/mol
LogP0.16
Rot. Bonds6

About methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate

methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate (PubChem CID 11759213) has the molecular formula C12H13N3O8 and a molecular weight of 327.25 g/mol. Its IUPAC name is methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
PubChem CID11759213
Molecular FormulaC12H13N3O8
Molecular Weight327.25 g/mol
Exact Mass327.07
IUPAC Namemethyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)O
InChIInChI=1S/C12H13N3O8/c1-6(16)10(12(18)23-2)13-11(17)7-3-8(14(19)20)5-9(4-7)15(21)22/h3-6,10,16H,1-2H3,(H,13,17)/t6-,10+/m0/s1
InChIKeyKLEYMKBMFQAQFJ-QUBYGPBYSA-N
XLogP0.16
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
CID 101117262
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
CID 18734716
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate (CID 11759213) is methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate is COC(=O)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate?
The InChIKey is KLEYMKBMFQAQFJ-QUBYGPBYSA-N. The full InChI is InChI=1S/C12H13N3O8/c1-6(16)10(12(18)23-2)13-11(17)7-3-8(14(19)20)5-9(4-7)15(21)22/h3-6,10,16H,1-2H3,(H,13,17)/t6-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate?
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate has a molecular weight of 327.25 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 11759213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).