3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid

C17H32N2O5S2 — CID 166325174

IUPAC3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)C(C(=O)NCCSSCCC(=O)O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5S2/c1-11(2)14(12(3)19-16(23)24-17(4,5)6)15(22)18-8-10-26-25-9-7-13(20)21/h11-12,14H,7-10H2,1-6H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeySBTLWCRRGACOOE-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.14
Rot. Bonds11

About 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166325174) has the molecular formula C17H32N2O5S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166325174
Molecular FormulaC17H32N2O5S2
Molecular Weight408.59 g/mol
Exact Mass408.18
IUPAC Name3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)C(C(=O)NCCSSCCC(=O)O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5S2/c1-11(2)14(12(3)19-16(23)24-17(4,5)6)15(22)18-8-10-26-25-9-7-13(20)21/h11-12,14H,7-10H2,1-6H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeySBTLWCRRGACOOE-UHFFFAOYSA-N
XLogP3.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic 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

3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166331091
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
CID 129048053
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 167755607
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid (CID 166325174) is 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid is CC(C)C(C(=O)NCCSSCCC(=O)O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is SBTLWCRRGACOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O5S2/c1-11(2)14(12(3)19-16(23)24-17(4,5)6)15(22)18-8-10-26-25-9-7-13(20)21/h11-12,14H,7-10H2,1-6H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 408.59 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166325174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).