(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid

C14H17NO3S — CID 104897044

IUPAC(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCCCS1
InChIInChI=1S/C14H17NO3S/c16-13(11-8-4-5-9-19-11)15-12(14(17)18)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11?,12-/m0/s1
InChIKeyGZDCCGFKXSRLQC-KIYNQFGBSA-N
MW279.36 g/mol
LogP2.21
Rot. Bonds4

About (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid

(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid (PubChem CID 104897044) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid
PubChem CID104897044
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCCCS1
InChIInChI=1S/C14H17NO3S/c16-13(11-8-4-5-9-19-11)15-12(14(17)18)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11?,12-/m0/s1
InChIKeyGZDCCGFKXSRLQC-KIYNQFGBSA-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

(2S)-2-phenyl-2-(thiolane-2-carbonylamino)acetic acid
CID 113265156
(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
N-(2-chloro-2-phenylethyl)thiane-2-carboxamide
CID 113271386
(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
CID 107175933
(2R)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]-2-phenylacetic acid
CID 119367879
(2R)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 119368013
2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
CID 104517425
2-[(2-aminocyclopentanecarbonyl)amino]-2-phenylacetic acid
CID 64822644
2-phenyl-2-(spiro[2.4]heptane-2-carbonylamino)acetic acid
CID 119197362
(2R)-2-phenyl-2-(spiro[2.2]pentane-2-carbonylamino)acetic acid
CID 122111245
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid?
The IUPAC name of (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid (CID 104897044) is (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)C1CCCCS1.
What is the InChIKey of (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid?
The InChIKey is GZDCCGFKXSRLQC-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(11-8-4-5-9-19-11)15-12(14(17)18)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid?
(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic 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-phenyl-2-(thiane-2-carbonylamino)acetic acid is sourced from PubChem (CID 104897044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).