(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid

C18H31N3O6 — CID 67600452

IUPAC(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
SMILESCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(O)C(=O)O
InChIInChI=1S/C18H31N3O6/c1-2-6-13(14(22)15(23)24)19-16(25)18(7-4-3-5-8-18)20-17(26)21-9-11-27-12-10-21/h13-14,22H,2-12H2,1H3,(H,19,25)(H,20,26)(H,23,24)/t13-,14?/m0/s1
InChIKeyVDBFYIRGCBXQPF-LSLKUGRBSA-N
MW385.46 g/mol
LogP0.46
Rot. Bonds7

About (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid

(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 67600452) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID67600452
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
SMILESCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(O)C(=O)O
InChIInChI=1S/C18H31N3O6/c1-2-6-13(14(22)15(23)24)19-16(25)18(7-4-3-5-8-18)20-17(26)21-9-11-27-12-10-21/h13-14,22H,2-12H2,1H3,(H,19,25)(H,20,26)(H,23,24)/t13-,14?/m0/s1
InChIKeyVDBFYIRGCBXQPF-LSLKUGRBSA-N
XLogP0.46
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
CID 154542408
N-[1-[[(3S)-1,2-dioxo-1-(pentan-3-ylamino)hexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67601288
N-[1-[[1-(cyclobutylamino)-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 57304209
N-[1-[[(3S)-1-(2,2-dimethoxyethylamino)-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 67608027
N-[1-[[(3S)-1,2-dioxo-1-[[(1S)-2-oxocyclohexyl]amino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide;N-[1-[[(2S,3S)-2-hydroxy-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 162015679
N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 57323812
methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 59088213
N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 163430903
N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 87250069
2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid (CID 67600452) is (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid is CCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(O)C(=O)O.
What is the InChIKey of (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is VDBFYIRGCBXQPF-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-2-6-13(14(22)15(23)24)19-16(25)18(7-4-3-5-8-18)20-17(26)21-9-11-27-12-10-21/h13-14,22H,2-12H2,1H3,(H,19,25)(H,20,26)(H,23,24)/t13-,14?/m0/s1.
What are the key properties of (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid?
(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 385.46 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 67600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).