(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid

C18H28N2O4S — CID 120695178

IUPAC(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)s1
InChIInChI=1S/C18H28N2O4S/c1-11(2)8-15(18(23)24)20-17(22)10-19-16(21)7-5-6-14-9-12(3)25-13(14)4/h9,11,15H,5-8,10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyVTGBGMWLJSEPLW-HNNXBMFYSA-N
MW368.50 g/mol
LogP2.42
Rot. Bonds10

About (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695178) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695178
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)s1
InChIInChI=1S/C18H28N2O4S/c1-11(2)8-15(18(23)24)20-17(22)10-19-16(21)7-5-6-14-9-12(3)25-13(14)4/h9,11,15H,5-8,10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyVTGBGMWLJSEPLW-HNNXBMFYSA-N
XLogP2.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid
CID 119363271
(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
CID 119359559
N-(3-aminobutyl)-4-(2,5-dimethylthiophen-3-yl)butanamide
CID 119499768
(2R)-4-methyl-2-[4-(5-methylthiophen-2-yl)butanoylamino]pentanoic acid
CID 119364370
(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695545
4-(2,5-dimethylthiophen-3-yl)-N-(3-hydroxy-4-methylpentyl)butanamide
CID 111970464
N-(2-amino-2-phenylethyl)-4-(2,5-dimethylthiophen-3-yl)butanamide;hydrochloride
CID 119529711
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695115
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975412
4-(2,5-dimethylthiophen-3-yl)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119394631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid (CID 120695178) is (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid is Cc1cc(CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)s1.
What is the InChIKey of (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is VTGBGMWLJSEPLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-11(2)8-15(18(23)24)20-17(22)10-19-16(21)7-5-6-14-9-12(3)25-13(14)4/h9,11,15H,5-8,10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 368.50 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).