4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid

C12H14N2O5 — CID 88660996

IUPAC4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid
SMILESN[C@H](C=O)C(CC(=O)O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O5/c13-9(6-15)10(5-11(16)17)14-8-3-1-7(2-4-8)12(18)19/h1-4,6,9-10,14H,5,13H2,(H,16,17)(H,18,19)/t9-,10?/m1/s1
InChIKeyAUULMAGDDNKYFU-YHMJZVADSA-N
MW266.25 g/mol
LogP0.17
Rot. Bonds7

About 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid

4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid (PubChem CID 88660996) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid
PubChem CID88660996
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid
SMILESN[C@H](C=O)C(CC(=O)O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O5/c13-9(6-15)10(5-11(16)17)14-8-3-1-7(2-4-8)12(18)19/h1-4,6,9-10,14H,5,13H2,(H,16,17)(H,18,19)/t9-,10?/m1/s1
InChIKeyAUULMAGDDNKYFU-YHMJZVADSA-N
XLogP0.17
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid (CID 88660996) is 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid is N[C@H](C=O)C(CC(=O)O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid?
The InChIKey is AUULMAGDDNKYFU-YHMJZVADSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-9(6-15)10(5-11(16)17)14-8-3-1-7(2-4-8)12(18)19/h1-4,6,9-10,14H,5,13H2,(H,16,17)(H,18,19)/t9-,10?/m1/s1.
What are the key properties of 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid?
4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid is sourced from PubChem (CID 88660996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).