(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid

C21H21NO4 — CID 1251231

IUPAC(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-21(2,26)13-12-15-8-6-7-11-17(15)20(25)22-18(14-19(23)24)16-9-4-3-5-10-16/h3-11,18,26H,14H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyMVPFLELHOXSKAD-SFHVURJKSA-N
MW351.40 g/mol
LogP2.75
Rot. Bonds5

About (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid

(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 1251231) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID1251231
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-21(2,26)13-12-15-8-6-7-11-17(15)20(25)22-18(14-19(23)24)16-9-4-3-5-10-16/h3-11,18,26H,14H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyMVPFLELHOXSKAD-SFHVURJKSA-N
XLogP2.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate
CID 7323093
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3R)-3-(tert-butylcarbamoylamino)-3-phenylpropanoic acid
CID 28785757
3-[[2-(4-chlorobenzoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 23909275
3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119166883
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
CID 24705189
5-[[(1S)-2-carboxy-1-phenylethyl]carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 124751395
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid (CID 1251231) is (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid is CC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MVPFLELHOXSKAD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2,26)13-12-15-8-6-7-11-17(15)20(25)22-18(14-19(23)24)16-9-4-3-5-10-16/h3-11,18,26H,14H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 1251231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).