(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid

C14H22N2O3S2 — CID 107144606

IUPAC(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C14H22N2O3S2/c1-3-4-5-12(14(18)19)16-13(17)6-7-20-8-11-9-21-10(2)15-11/h9,12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyGNSVZQQDXGXTFC-LBPRGKRZSA-N
MW330.48 g/mol
LogP2.83
Rot. Bonds10

About (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid

(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid (PubChem CID 107144606) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
PubChem CID107144606
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCSCc1csc(C)n1)C(=O)O
InChIInChI=1S/C14H22N2O3S2/c1-3-4-5-12(14(18)19)16-13(17)6-7-20-8-11-9-21-10(2)15-11/h9,12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyGNSVZQQDXGXTFC-LBPRGKRZSA-N
XLogP2.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952
2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 43631009
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 42953335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid (CID 107144606) is (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCSCc1csc(C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid?
The InChIKey is GNSVZQQDXGXTFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-3-4-5-12(14(18)19)16-13(17)6-7-20-8-11-9-21-10(2)15-11/h9,12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid?
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid has a molecular weight of 330.48 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid is sourced from PubChem (CID 107144606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).