(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid

C11H13NO4 — CID 70958911

IUPAC(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
SMILESC[C@H](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-8(7-11(13)14)6-9-2-4-10(5-3-9)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyYWAAKYFVGRTFHX-QMMMGPOBSA-N
MW223.23 g/mol
LogP2.25
Rot. Bonds5

About (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid

(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid (PubChem CID 70958911) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
PubChem CID70958911
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
SMILESC[C@H](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-8(7-11(13)14)6-9-2-4-10(5-3-9)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyYWAAKYFVGRTFHX-QMMMGPOBSA-N
XLogP2.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-(4-nitrophenyl)butanethioamide
CID 112717831
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
CID 84751560

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid?
The IUPAC name of (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid (CID 70958911) is (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid?
The canonical SMILES for (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid is C[C@H](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid?
The InChIKey is YWAAKYFVGRTFHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(7-11(13)14)6-9-2-4-10(5-3-9)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid?
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid has a molecular weight of 223.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 70958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).