4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid

C14H18N2O4 — CID 90349208

IUPAC4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid
SMILESC=CCO[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-3-8-20-9(2)12(15)13(17)16-11-6-4-10(5-7-11)14(18)19/h3-7,9,12H,1,8,15H2,2H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyVBCPXDOZJPQICX-SKDRFNHKSA-N
MW278.31 g/mol
LogP1.24
Rot. Bonds7

About 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid

4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid (PubChem CID 90349208) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid
PubChem CID90349208
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid
SMILESC=CCO[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-3-8-20-9(2)12(15)13(17)16-11-6-4-10(5-7-11)14(18)19/h3-7,9,12H,1,8,15H2,2H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyVBCPXDOZJPQICX-SKDRFNHKSA-N
XLogP1.24
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
CID 112501590
4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
CID 7019942
2-amino-3-(2-hydroxyethoxy)-N-phenylbutanamide
CID 174632451
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
CID 113466795
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
2-amino-3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
CID 119702323
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid (CID 90349208) is 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid is C=CCO[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid?
The InChIKey is VBCPXDOZJPQICX-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-8-20-9(2)12(15)13(17)16-11-6-4-10(5-7-11)14(18)19/h3-7,9,12H,1,8,15H2,2H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1.
What are the key properties of 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid?
4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 90349208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).