(2S)-2-amino-3-benzamidobutanedioic acid

C11H12N2O5 — CID 134143016

IUPAC(2S)-2-amino-3-benzamidobutanedioic acid
SMILESN[C@H](C(=O)O)C(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12N2O5/c12-7(10(15)16)8(11(17)18)13-9(14)6-4-2-1-3-5-6/h1-5,7-8H,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8?/m0/s1
InChIKeyNIALFAKXMMAVRZ-JAMMHHFISA-N
MW252.23 g/mol
LogP-0.72
Rot. Bonds5

About (2S)-2-amino-3-benzamidobutanedioic acid

(2S)-2-amino-3-benzamidobutanedioic acid (PubChem CID 134143016) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (2S)-2-amino-3-benzamidobutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-benzamidobutanedioic acid
PubChem CID134143016
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(2S)-2-amino-3-benzamidobutanedioic acid
SMILESN[C@H](C(=O)O)C(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12N2O5/c12-7(10(15)16)8(11(17)18)13-9(14)6-4-2-1-3-5-6/h1-5,7-8H,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8?/m0/s1
InChIKeyNIALFAKXMMAVRZ-JAMMHHFISA-N
XLogP-0.72
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-benzamidobutanedioic acid?
The IUPAC name of (2S)-2-amino-3-benzamidobutanedioic acid (CID 134143016) is (2S)-2-amino-3-benzamidobutanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-benzamidobutanedioic acid?
The canonical SMILES for (2S)-2-amino-3-benzamidobutanedioic acid is N[C@H](C(=O)O)C(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-benzamidobutanedioic acid?
The InChIKey is NIALFAKXMMAVRZ-JAMMHHFISA-N. The full InChI is InChI=1S/C11H12N2O5/c12-7(10(15)16)8(11(17)18)13-9(14)6-4-2-1-3-5-6/h1-5,7-8H,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-amino-3-benzamidobutanedioic acid?
(2S)-2-amino-3-benzamidobutanedioic acid has a molecular weight of 252.23 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-benzamidobutanedioic acid is sourced from PubChem (CID 134143016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).