methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate

C20H36N2O4S — CID 124719979

IUPACmethyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)N[C@H](CCSC)C(=O)OC
InChIInChI=1S/C20H36N2O4S/c1-6-14(3)17(22-18(23)15-9-7-13(2)8-10-15)19(24)21-16(11-12-27-5)20(25)26-4/h13-17H,6-12H2,1-5H3,(H,21,24)(H,22,23)/t13?,14-,15?,16+,17+/m0/s1
InChIKeyIGJYQBVVOMWCIQ-DSIITGHMSA-N
MW400.59 g/mol
LogP2.75
Rot. Bonds10

About methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 124719979) has the molecular formula C20H36N2O4S and a molecular weight of 400.59 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID124719979
Molecular FormulaC20H36N2O4S
Molecular Weight400.59 g/mol
Exact Mass400.24
IUPAC Namemethyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)N[C@H](CCSC)C(=O)OC
InChIInChI=1S/C20H36N2O4S/c1-6-14(3)17(22-18(23)15-9-7-13(2)8-10-15)19(24)21-16(11-12-27-5)20(25)26-4/h13-17H,6-12H2,1-5H3,(H,21,24)(H,22,23)/t13?,14-,15?,16+,17+/m0/s1
InChIKeyIGJYQBVVOMWCIQ-DSIITGHMSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate (CID 124719979) is methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate is CC[C@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)N[C@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is IGJYQBVVOMWCIQ-DSIITGHMSA-N. The full InChI is InChI=1S/C20H36N2O4S/c1-6-14(3)17(22-18(23)15-9-7-13(2)8-10-15)19(24)21-16(11-12-27-5)20(25)26-4/h13-17H,6-12H2,1-5H3,(H,21,24)(H,22,23)/t13?,14-,15?,16+,17+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 400.59 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 124719979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).