(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid

C13H17NO3S — CID 22811813

IUPAC(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
SMILESCSCC[C@H](NCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-9-12(15)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyTXZPRXPKXBDOKG-NSHDSACASA-N
MW267.35 g/mol
LogP1.67
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid (PubChem CID 22811813) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
PubChem CID22811813
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
SMILESCSCC[C@H](NCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-9-12(15)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyTXZPRXPKXBDOKG-NSHDSACASA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
CID 171155109
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
CID 71501963
CID 71501963
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid (CID 22811813) is (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid is CSCC[C@H](NCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid?
The InChIKey is TXZPRXPKXBDOKG-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-9-12(15)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid is sourced from PubChem (CID 22811813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).