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

C21H20NO4- — CID 7323093

IUPAC(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate
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)/p-1/t18-/m0/s1
InChIKeyMVPFLELHOXSKAD-SFHVURJKSA-M
MW350.39 g/mol
LogP1.42
Rot. Bonds5

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

(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 7323093) has the molecular formula C21H20NO4- and a molecular weight of 350.39 g/mol. Its IUPAC name is (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate
PubChem CID7323093
Molecular FormulaC21H20NO4-
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate
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)/p-1/t18-/m0/s1
InChIKeyMVPFLELHOXSKAD-SFHVURJKSA-M
XLogP1.42
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylpropanoic acid
CID 1251231
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
3-(4-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 3685562
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7745785
(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
CID 6942649
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18322927
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate (CID 7323093) is (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate 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-phenylpropanoate?
The InChIKey is MVPFLELHOXSKAD-SFHVURJKSA-M. 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)/p-1/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate?
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 350.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7323093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).