(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid

C18H26N2O5S — CID 120694625

IUPAC(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
SMILESCSc1ccc(OC(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H26N2O5S/c1-11(2)9-15(18(23)24)20-16(21)10-19-17(22)12(3)25-13-5-7-14(26-4)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,15-/m0/s1
InChIKeyZUJHYAJFXNYALE-CVRLYYSRSA-N
MW382.48 g/mol
LogP1.91
Rot. Bonds10

About (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid (PubChem CID 120694625) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
PubChem CID120694625
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
SMILESCSc1ccc(OC(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H26N2O5S/c1-11(2)9-15(18(23)24)20-16(21)10-19-17(22)12(3)25-13-5-7-14(26-4)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,15-/m0/s1
InChIKeyZUJHYAJFXNYALE-CVRLYYSRSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695071
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
2-methyl-5-[[2-(4-methylsulfanylphenoxy)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226845
4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
CID 119168846
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
(2R)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416820
(2R)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416822
(2S)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416821
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid (CID 120694625) is (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid is CSc1ccc(OC(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid?
The InChIKey is ZUJHYAJFXNYALE-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-11(2)9-15(18(23)24)20-16(21)10-19-17(22)12(3)25-13-5-7-14(26-4)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).