3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate

C21H25NO3S — CID 40566071

IUPAC3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate
SMILESCSc1ccccc1C(=O)N[C@H](C(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-15(2)13-14-25-21(24)19(16-9-5-4-6-10-16)22-20(23)17-11-7-8-12-18(17)26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyHRAMWEJGRQCJGH-IBGZPJMESA-N
MW371.50 g/mol
LogP4.47
Rot. Bonds8

About 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate

3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate (PubChem CID 40566071) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Name3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate
PubChem CID40566071
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate
SMILESCSc1ccccc1C(=O)N[C@H](C(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-15(2)13-14-25-21(24)19(16-9-5-4-6-10-16)22-20(23)17-11-7-8-12-18(17)26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyHRAMWEJGRQCJGH-IBGZPJMESA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate
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3-methylbutyl 2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetate
CID 74329592
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
N-(2-amino-2-phenylethyl)-2-methylsulfanylbenzamide
CID 79217268
3-methylbutyl (2R)-2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 51590030
N-(2,2-dimethyl-1-phenylpropyl)-2-methylsulfanylbenzamide
CID 112820701
methyl 2-[(2-aminobenzoyl)amino]-2-phenylacetate
CID 62109453
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
N-(1-chloropropan-2-yl)-2-methylsulfanylbenzamide
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N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate?
The IUPAC name of 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate (CID 40566071) is 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate.
What is the SMILES notation for 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate?
The canonical SMILES for 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate is CSc1ccccc1C(=O)N[C@H](C(=O)OCCC(C)C)c1ccccc1.
What is the InChIKey of 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate?
The InChIKey is HRAMWEJGRQCJGH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15(2)13-14-25-21(24)19(16-9-5-4-6-10-16)22-20(23)17-11-7-8-12-18(17)26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,23)/t19-/m0/s1.
What are the key properties of 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate?
3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate has a molecular weight of 371.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate is sourced from PubChem (CID 40566071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).