2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid

C19H34N2O5S — CID 11153891

IUPAC2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C19H34N2O5S/c1-18(2,3)26-17(25)21-14(8-11-27-4)16(24)20-13-19(12-15(22)23)9-6-5-7-10-19/h14H,5-13H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyAAZJMZATQNAKKM-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.17
Rot. Bonds9

About 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid

2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 11153891) has the molecular formula C19H34N2O5S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid
PubChem CID11153891
Molecular FormulaC19H34N2O5S
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C19H34N2O5S/c1-18(2,3)26-17(25)21-14(8-11-27-4)16(24)20-13-19(12-15(22)23)9-6-5-7-10-19/h14H,5-13H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyAAZJMZATQNAKKM-UHFFFAOYSA-N
XLogP3.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid (CID 11153891) is 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid is CSCCC(NC(=O)OC(C)(C)C)C(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is AAZJMZATQNAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5S/c1-18(2,3)26-17(25)21-14(8-11-27-4)16(24)20-13-19(12-15(22)23)9-6-5-7-10-19/h14H,5-13H2,1-4H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid?
2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 402.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 11153891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).