(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid

C14H18N2O3S — CID 107297590

IUPAC(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
SMILESO=C(NCC1CCSC1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)12(11-4-2-1-3-5-11)16-14(19)15-8-10-6-7-20-9-10/h1-5,10,12H,6-9H2,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1
InChIKeyZIBNFVZHAQNPAF-KFJBMODSSA-N
MW294.38 g/mol
LogP1.86
Rot. Bonds5

About (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid

(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid (PubChem CID 107297590) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
PubChem CID107297590
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
SMILESO=C(NCC1CCSC1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)12(11-4-2-1-3-5-11)16-14(19)15-8-10-6-7-20-9-10/h1-5,10,12H,6-9H2,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1
InChIKeyZIBNFVZHAQNPAF-KFJBMODSSA-N
XLogP1.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(cyclohexylmethylcarbamoylamino)-2-phenylacetic acid
CID 61197265
2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297367
5-phenyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 122012389
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
(2S)-2-(2-cyclopentylethylcarbamoylamino)-2-phenylacetic acid
CID 103995518
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
2-phenyl-2-[(2-thiomorpholin-3-ylacetyl)amino]acetic acid
CID 66422867
phenyl N-(thiolan-3-ylmethyl)carbamate
CID 107298409
2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
CID 107297330
(2R)-2-phenyl-2-(thiolan-3-ylmethylamino)ethanol
CID 107166604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
The IUPAC name of (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid (CID 107297590) is (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid is O=C(NCC1CCSC1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
The InChIKey is ZIBNFVZHAQNPAF-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(18)12(11-4-2-1-3-5-11)16-14(19)15-8-10-6-7-20-9-10/h1-5,10,12H,6-9H2,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid?
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid has a molecular weight of 294.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid is sourced from PubChem (CID 107297590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).