(2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C20H29NO3S2 — CID 44581589

IUPAC(2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C20H29NO3S2/c1-14(11-25)19(22)21-18(20(23)24)13-26-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h7-10,14,16,18,25H,2-6,11-13H2,1H3,(H,21,22)(H,23,24)/t14-,18+/m1/s1
InChIKeySVLSVKUAIUBCEK-KDOFPFPSSA-N
MW395.59 g/mol
LogP4.10
Rot. Bonds9

About (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581589) has the molecular formula C20H29NO3S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581589
Molecular FormulaC20H29NO3S2
Molecular Weight395.59 g/mol
Exact Mass395.16
IUPAC Name(2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C20H29NO3S2/c1-14(11-25)19(22)21-18(20(23)24)13-26-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h7-10,14,16,18,25H,2-6,11-13H2,1H3,(H,21,22)(H,23,24)/t14-,18+/m1/s1
InChIKeySVLSVKUAIUBCEK-KDOFPFPSSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

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CID 107816
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CID 9804512
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44295334
Alanine, (S-triphenylmethyl)-L-cysteinyl-, DL-
CID 98427
(2R)-2-amino-3-[(2-methyl-1,1-diphenylpropyl)sulfanyl]propanoic acid
CID 24806226
N-(Carboxycarbonyl)-S-(Naphthalen-2-Ylmethyl)-L-Cysteine
CID 56684141
(R)-2-(2-amino-3-(tritylthio)propanamido)acetic acid
CID 21117270
N-((1,1-Dimethylethoxy)carbonyl)-S-(triphenylmethyl)-L-cysteine
CID 11167161
(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
CID 10379000
(R,S) 2-(2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44377748
(2S)-3-(4-phenylphenyl)-2-[[(2S)-2-sulfanylbutanoyl]amino]propanoic acid
CID 44455016
(2S)-3-[[1,1'-Biphenyl]-4-yl]-2-[(2S)-4-methyl-2-sulfanylpentanamido]propanoic acid
CID 44455430

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581589) is (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is SVLSVKUAIUBCEK-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H29NO3S2/c1-14(11-25)19(22)21-18(20(23)24)13-26-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h7-10,14,16,18,25H,2-6,11-13H2,1H3,(H,21,22)(H,23,24)/t14-,18+/m1/s1.
What are the key properties of (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 395.59 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-cyclohexylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).