4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C18H32N2O5S — CID 16681796

IUPAC4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H32N2O5S/c1-18(2,3)25-17(24)20-14(9-10-26-4)15(21)19-11-12-5-7-13(8-6-12)16(22)23/h12-14H,5-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12?,13?,14-/m0/s1
InChIKeyVYQYYGKTJRHTTH-RUXDESIVSA-N
MW388.53 g/mol
LogP2.64
Rot. Bonds8

About 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 16681796) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID16681796
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Name4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H32N2O5S/c1-18(2,3)25-17(24)20-14(9-10-26-4)15(21)19-11-12-5-7-13(8-6-12)16(22)23/h12-14H,5-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12?,13?,14-/m0/s1
InChIKeyVYQYYGKTJRHTTH-RUXDESIVSA-N
XLogP2.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 666241
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-methionine
CID 16404004
trans-4-({[N-(tert-butoxycarbonyl)-L-alanyl]amino}methyl)cyclohexanecarboxylic acid
CID 5390018
(2S,3R)-2-((1R,4S)-4-(((R)-2-((tert-butoxycarbonyl)amino)-4-methylpentanamido)methyl)cyclohexanecarboxamido)-3-methylpentanoic acid
CID 16405340
4-{[({1-[N-(tert-butoxycarbonyl)-L-valyl]piperidin-4-yl}carbonyl)amino]methyl}cyclohexanecarboxylic acid
CID 16400463
trans-4-{[({1-[N-(tert-butoxycarbonyl)-L-leucyl]piperidin-4-yl}carbonyl)amino]methyl}cyclohexanecarboxylic acid
CID 16401009
trans-4-[(L-methionylamino)methyl]cyclohexanecarboxylic acid
CID 1784301
2-[1-[[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexyl]acetic acid
CID 11153891
cPentCO-Lys(Boc)-Met-OH
CID 14181590
6-[[3-(Tert-butyldisulfanyl)-2-(cyclohexanecarbonylamino)propanoyl]amino]hexanoic acid
CID 57605540
Boc-D-Leu-Cha-OH
CID 59709944
4-(1-Methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 70155647

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 16681796) is 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VYQYYGKTJRHTTH-RUXDESIVSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-18(2,3)25-17(24)20-14(9-10-26-4)15(21)19-11-12-5-7-13(8-6-12)16(22)23/h12-14H,5-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12?,13?,14-/m0/s1.
What are the key properties of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 388.53 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 16681796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).