(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid

C14H17NO3S — CID 104897003

IUPAC(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid
SMILESCC1(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCS1
InChIInChI=1S/C14H17NO3S/c1-14(8-5-9-19-14)13(18)15-11(12(16)17)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,15,18)(H,16,17)/t11-,14?/m0/s1
InChIKeyJTWZEJMKBZCVAE-ZSOXZCCMSA-N
MW279.36 g/mol
LogP2.21
Rot. Bonds4

About (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid (PubChem CID 104897003) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid
PubChem CID104897003
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid
SMILESCC1(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCS1
InChIInChI=1S/C14H17NO3S/c1-14(8-5-9-19-14)13(18)15-11(12(16)17)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,15,18)(H,16,17)/t11-,14?/m0/s1
InChIKeyJTWZEJMKBZCVAE-ZSOXZCCMSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 115288272
N-(2-amino-2-phenylethyl)-2-methylthiolane-2-carboxamide
CID 81452923
N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide
CID 114295970
(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid
CID 104899019
(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
CID 107175933
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide
CID 114312888
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103773704
2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid
CID 81456786
(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone
CID 81452879
2-phenyl-2-(spiro[2.4]heptane-2-carbonylamino)acetic acid
CID 119197362
(2S)-2-phenyl-2-(thiolane-2-carbonylamino)acetic acid
CID 113265156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid (CID 104897003) is (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid is CC1(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCS1.
What is the InChIKey of (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is JTWZEJMKBZCVAE-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(8-5-9-19-14)13(18)15-11(12(16)17)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,15,18)(H,16,17)/t11-,14?/m0/s1.
What are the key properties of (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 104897003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).