(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid

C14H17NO5 — CID 107822149

IUPAC(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
SMILESC=CCOc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-9-20-11-5-3-10(4-6-11)13(17)15-12(7-8-16)14(18)19/h2-6,12,16H,1,7-9H2,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyPSZOHJPUXPZMHO-LBPRGKRZSA-N
MW279.29 g/mol
LogP0.82
Rot. Bonds8

About (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid (PubChem CID 107822149) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
PubChem CID107822149
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
SMILESC=CCOc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-9-20-11-5-3-10(4-6-11)13(17)15-12(7-8-16)14(18)19/h2-6,12,16H,1,7-9H2,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyPSZOHJPUXPZMHO-LBPRGKRZSA-N
XLogP0.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.82
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

(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 54990441
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
N-[(2R)-4-phenylbutan-2-yl]-4-prop-2-enoxybenzamide
CID 40746031
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid (CID 107822149) is (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid is C=CCOc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid?
The InChIKey is PSZOHJPUXPZMHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-9-20-11-5-3-10(4-6-11)13(17)15-12(7-8-16)14(18)19/h2-6,12,16H,1,7-9H2,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 107822149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).