(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid

C11H12N2O6 — CID 11659028

IUPAC(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H12N2O6/c12-9(11(16)17)8(10(14)15)5-6-1-3-7(4-2-6)13(18)19/h1-4,8-9H,5,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyQLEGIDOWJTWAHL-IUCAKERBSA-N
MW268.23 g/mol
LogP0.25
Rot. Bonds6

About (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid

(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid (PubChem CID 11659028) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
PubChem CID11659028
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H12N2O6/c12-9(11(16)17)8(10(14)15)5-6-1-3-7(4-2-6)13(18)19/h1-4,8-9H,5,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyQLEGIDOWJTWAHL-IUCAKERBSA-N
XLogP0.25
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.25
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

(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
2-cyano-3-(4-nitrophenyl)propanamide
CID 23829421
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid (CID 11659028) is (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid is N[C@H](C(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid?
The InChIKey is QLEGIDOWJTWAHL-IUCAKERBSA-N. The full InChI is InChI=1S/C11H12N2O6/c12-9(11(16)17)8(10(14)15)5-6-1-3-7(4-2-6)13(18)19/h1-4,8-9H,5,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid?
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid has a molecular weight of 268.23 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid is sourced from PubChem (CID 11659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).