4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid

C13H17N3O4 — CID 7019942

IUPAC4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17N3O4/c1-7(14)11(17)15-8(2)12(18)16-10-5-3-9(4-6-10)13(19)20/h3-8H,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyDXRPNIRDXXFQPS-YUMQZZPRSA-N
MW279.30 g/mol
LogP0.18
Rot. Bonds5

About 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid

4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid (PubChem CID 7019942) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
PubChem CID7019942
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17N3O4/c1-7(14)11(17)15-8(2)12(18)16-10-5-3-9(4-6-10)13(19)20/h3-8H,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyDXRPNIRDXXFQPS-YUMQZZPRSA-N
XLogP0.18
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid with MolForge

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Related Compounds

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4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
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4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
(2R)-2-amino-N-phenylpropanamide
CID 10607114
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
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4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid (CID 7019942) is 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid is C[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid?
The InChIKey is DXRPNIRDXXFQPS-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7(14)11(17)15-8(2)12(18)16-10-5-3-9(4-6-10)13(19)20/h3-8H,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 7019942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).