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

C11H16N2O4S2 — CID 107833982

IUPAC(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1nc(CSCC(=O)NCC[C@H](O)C(=O)O)cs1
InChIInChI=1S/C11H16N2O4S2/c1-7-13-8(5-19-7)4-18-6-10(15)12-3-2-9(14)11(16)17/h5,9,14H,2-4,6H2,1H3,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyRWWBBLDJHLBDBF-VIFPVBQESA-N
MW304.39 g/mol
LogP0.64
Rot. Bonds8

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

(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 107833982) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID107833982
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1nc(CSCC(=O)NCC[C@H](O)C(=O)O)cs1
InChIInChI=1S/C11H16N2O4S2/c1-7-13-8(5-19-7)4-18-6-10(15)12-3-2-9(14)11(16)17/h5,9,14H,2-4,6H2,1H3,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyRWWBBLDJHLBDBF-VIFPVBQESA-N
XLogP0.64
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 107832873
2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 43631009
N-(2-hydroxy-2-methylpropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 65110108
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]acetate
CID 47257401
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 103839734
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 114750920
2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107831703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid (CID 107833982) is (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1nc(CSCC(=O)NCC[C@H](O)C(=O)O)cs1.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is RWWBBLDJHLBDBF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-7-13-8(5-19-7)4-18-6-10(15)12-3-2-9(14)11(16)17/h5,9,14H,2-4,6H2,1H3,(H,12,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 304.39 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 107833982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).