(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

C9H13N3O4S — CID 54962472

IUPAC(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncc(CNC(=O)N[C@@H](CO)C(=O)O)s1
InChIInChI=1S/C9H13N3O4S/c1-5-10-2-6(17-5)3-11-9(16)12-7(4-13)8(14)15/h2,7,13H,3-4H2,1H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1
InChIKeyZHIUCEOCDNXTAX-ZETCQYMHSA-N
MW259.29 g/mol
LogP-0.30
Rot. Bonds5

About (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (PubChem CID 54962472) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
PubChem CID54962472
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncc(CNC(=O)N[C@@H](CO)C(=O)O)s1
InChIInChI=1S/C9H13N3O4S/c1-5-10-2-6(17-5)3-11-9(16)12-7(4-13)8(14)15/h2,7,13H,3-4H2,1H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1
InChIKeyZHIUCEOCDNXTAX-ZETCQYMHSA-N
XLogP-0.30
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962423
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
CID 107839056
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 63283721
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanoic acid
CID 82848419
1-[1-(2-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841602
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]hexanoic acid
CID 103243285
2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992250
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
propan-2-yl N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamate
CID 116654769
2-amino-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide;dihydrochloride
CID 119861837

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (CID 54962472) is (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is Cc1ncc(CNC(=O)N[C@@H](CO)C(=O)O)s1.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is ZHIUCEOCDNXTAX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5-10-2-6(17-5)3-11-9(16)12-7(4-13)8(14)15/h2,7,13H,3-4H2,1H3,(H,14,15)(H2,11,12,16)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54962472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).