(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid

C10H14N2O4S2 — CID 107832873

IUPAC(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCc1nc(CSCC(=O)NC[C@H](O)C(=O)O)cs1
InChIInChI=1S/C10H14N2O4S2/c1-6-12-7(4-18-6)3-17-5-9(14)11-2-8(13)10(15)16/h4,8,13H,2-3,5H2,1H3,(H,11,14)(H,15,16)/t8-/m0/s1
InChIKeyBOEXDQAOBHVVBK-QMMMGPOBSA-N
MW290.37 g/mol
LogP0.25
Rot. Bonds7

About (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 107832873) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID107832873
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Name(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCc1nc(CSCC(=O)NC[C@H](O)C(=O)O)cs1
InChIInChI=1S/C10H14N2O4S2/c1-6-12-7(4-18-6)3-17-5-9(14)11-2-8(13)10(15)16/h4,8,13H,2-3,5H2,1H3,(H,11,14)(H,15,16)/t8-/m0/s1
InChIKeyBOEXDQAOBHVVBK-QMMMGPOBSA-N
XLogP0.25
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107833982
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
N-(2-hydroxy-2-methylpropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 65110108
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]acetate
CID 47257401
2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 43631009
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 103839734
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 114750920
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 104630238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid (CID 107832873) is (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid is Cc1nc(CSCC(=O)NC[C@H](O)C(=O)O)cs1.
What is the InChIKey of (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is BOEXDQAOBHVVBK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c1-6-12-7(4-18-6)3-17-5-9(14)11-2-8(13)10(15)16/h4,8,13H,2-3,5H2,1H3,(H,11,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 290.37 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 107832873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).