(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid

C17H31NO6S — CID 87295688

IUPAC(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
SMILESCCCCCS[C@@H](CNC(=O)O[C@H](OC(=O)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C17H31NO6S/c1-6-7-8-9-25-13(14(19)20)10-18-17(22)24-16(12(4)5)23-15(21)11(2)3/h11-13,16H,6-10H2,1-5H3,(H,18,22)(H,19,20)/t13-,16-/m0/s1
InChIKeyHHJPUWBBNBYQSO-BBRMVZONSA-N
MW377.50 g/mol
LogP3.27
Rot. Bonds12

About (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid

(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid (PubChem CID 87295688) has the molecular formula C17H31NO6S and a molecular weight of 377.50 g/mol. Its IUPAC name is (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
PubChem CID87295688
Molecular FormulaC17H31NO6S
Molecular Weight377.50 g/mol
Exact Mass377.19
IUPAC Name(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
SMILESCCCCCS[C@@H](CNC(=O)O[C@H](OC(=O)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C17H31NO6S/c1-6-7-8-9-25-13(14(19)20)10-18-17(22)24-16(12(4)5)23-15(21)11(2)3/h11-13,16H,6-10H2,1-5H3,(H,18,22)(H,19,20)/t13-,16-/m0/s1
InChIKeyHHJPUWBBNBYQSO-BBRMVZONSA-N
XLogP3.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
CID 173052886
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
2-undecylsulfanylbutanoic acid
CID 175534549
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-dodecylsulfanylhexanoic acid
CID 89266983
methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
CID 87306600
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid (CID 87295688) is (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid is CCCCCS[C@@H](CNC(=O)O[C@H](OC(=O)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid?
The InChIKey is HHJPUWBBNBYQSO-BBRMVZONSA-N. The full InChI is InChI=1S/C17H31NO6S/c1-6-7-8-9-25-13(14(19)20)10-18-17(22)24-16(12(4)5)23-15(21)11(2)3/h11-13,16H,6-10H2,1-5H3,(H,18,22)(H,19,20)/t13-,16-/m0/s1.
What are the key properties of (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid?
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid has a molecular weight of 377.50 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid is sourced from PubChem (CID 87295688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).