(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C15H16N2O4S — CID 104863011

IUPAC(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1nc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)cs1
InChIInChI=1S/C15H16N2O4S/c1-10-16-13(9-22-10)12(7-14(18)19)17-15(20)21-8-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeySDOTWDAEXUNYLT-LBPRGKRZSA-N
MW320.37 g/mol
LogP2.89
Rot. Bonds6

About (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104863011) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104863011
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1nc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)cs1
InChIInChI=1S/C15H16N2O4S/c1-10-16-13(9-22-10)12(7-14(18)19)17-15(20)21-8-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeySDOTWDAEXUNYLT-LBPRGKRZSA-N
XLogP2.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
(3R)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 55270490
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 104862940
benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 104863011) is (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is Cc1nc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)cs1.
What is the InChIKey of (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SDOTWDAEXUNYLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10-16-13(9-22-10)12(7-14(18)19)17-15(20)21-8-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104863011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).