ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate

C15H17NO4 — CID 141377417

IUPACethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
SMILESC#Cc1ccc(C(=O)N[C@H](C(=O)OCC)[C@@H](C)O)cc1
InChIInChI=1S/C15H17NO4/c1-4-11-6-8-12(9-7-11)14(18)16-13(10(3)17)15(19)20-5-2/h1,6-10,13,17H,5H2,2-3H3,(H,16,18)/t10-,13+/m1/s1
InChIKeyAFDZZSUXEMHFGL-MFKMUULPSA-N
MW275.30 g/mol
LogP0.71
Rot. Bonds5

About ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate

ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate (PubChem CID 141377417) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
PubChem CID141377417
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
SMILESC#Cc1ccc(C(=O)N[C@H](C(=O)OCC)[C@@H](C)O)cc1
InChIInChI=1S/C15H17NO4/c1-4-11-6-8-12(9-7-11)14(18)16-13(10(3)17)15(19)20-5-2/h1,6-10,13,17H,5H2,2-3H3,(H,16,18)/t10-,13+/m1/s1
InChIKeyAFDZZSUXEMHFGL-MFKMUULPSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide
CID 87502931

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate?
The IUPAC name of ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate (CID 141377417) is ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate?
The canonical SMILES for ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate is C#Cc1ccc(C(=O)N[C@H](C(=O)OCC)[C@@H](C)O)cc1.
What is the InChIKey of ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate?
The InChIKey is AFDZZSUXEMHFGL-MFKMUULPSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-11-6-8-12(9-7-11)14(18)16-13(10(3)17)15(19)20-5-2/h1,6-10,13,17H,5H2,2-3H3,(H,16,18)/t10-,13+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate?
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate has a molecular weight of 275.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 141377417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).