(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid

C15H19NO4S — CID 119369606

IUPAC(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CSCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(2)14(15(19)20)16-13(18)9-21-8-12(17)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t14-/m1/s1
InChIKeyDDJJGRSAKGVQKI-CQSZACIVSA-N
MW309.39 g/mol
LogP1.83
Rot. Bonds8

About (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid

(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid (PubChem CID 119369606) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
PubChem CID119369606
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CSCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(2)14(15(19)20)16-13(18)9-21-8-12(17)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t14-/m1/s1
InChIKeyDDJJGRSAKGVQKI-CQSZACIVSA-N
XLogP1.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-phenacylsulfanylacetamide
CID 51101270
3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-phenacylsulfanylacetamide
CID 95158742
(2R)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278001
N-[2-(methylamino)propyl]-2-phenacylsulfanylacetamide
CID 120832661
(2S)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278000
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
2-phenacylsulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 95685565
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid (CID 119369606) is (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid is CC(C)[C@@H](NC(=O)CSCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid?
The InChIKey is DDJJGRSAKGVQKI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(2)14(15(19)20)16-13(18)9-21-8-12(17)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid?
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 119369606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).