(2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol

C17H35N3O3 — CID 163491369

IUPAC(2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol
SMILESCC[C@H]1CCC(N(C)C(O)CCC2C(O)[C@H]2N)[C@@H](C)C1NCO
InChIInChI=1S/C17H35N3O3/c1-4-11-5-7-13(10(2)16(11)19-9-21)20(3)14(22)8-6-12-15(18)17(12)23/h10-17,19,21-23H,4-9,18H2,1-3H3/t10-,11+,12?,13?,14?,15+,16?,17?/m1/s1
InChIKeyCMXGBNUCHQCVNI-JMQQMASTSA-N
MW329.49 g/mol
LogP0.07
Rot. Bonds8

About (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol

(2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol (PubChem CID 163491369) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol
PubChem CID163491369
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Name(2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol
SMILESCC[C@H]1CCC(N(C)C(O)CCC2C(O)[C@H]2N)[C@@H](C)C1NCO
InChIInChI=1S/C17H35N3O3/c1-4-11-5-7-13(10(2)16(11)19-9-21)20(3)14(22)8-6-12-15(18)17(12)23/h10-17,19,21-23H,4-9,18H2,1-3H3/t10-,11+,12?,13?,14?,15+,16?,17?/m1/s1
InChIKeyCMXGBNUCHQCVNI-JMQQMASTSA-N
XLogP0.07
TPSA101.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[methyl-(2-propylcyclobutyl)amino]butan-1-ol
CID 89249344
1-[methyl-[2-(2-methylpropyl)cyclobutyl]amino]butan-1-ol
CID 71071365
6-amino-3-ethyl-2-methylcyclohexan-1-ol
CID 156818437
1-[ethyl-(2-ethylcyclobutyl)amino]ethanol
CID 89249159
1-[ethyl-(2-ethylcyclopentyl)amino]butan-1-ol
CID 71071156
1-[(2-butan-2-ylcyclohexyl)-methylamino]butan-1-ol
CID 71071088
1-[methyl-(2-propylcyclopentyl)amino]propan-1-ol
CID 89249353
5-ethyl-2,3,4-trimethylcyclohexan-1-amine
CID 144529983
1,3-diethyl-2-methylcyclopentane
CID 123589151
3-ethyl-2-methyl-6-(2-methylpropyl)cyclohexan-1-ol
CID 91288894
4-ethyl-3-[ethyl(propan-2-yl)amino]cyclohexan-1-ol
CID 165497433
1-[methyl-(2-propan-2-ylcyclopropyl)amino]butan-1-ol
CID 89249188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol?
The IUPAC name of (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol (CID 163491369) is (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol?
The canonical SMILES for (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol is CC[C@H]1CCC(N(C)C(O)CCC2C(O)[C@H]2N)[C@@H](C)C1NCO.
What is the InChIKey of (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol?
The InChIKey is CMXGBNUCHQCVNI-JMQQMASTSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-4-11-5-7-13(10(2)16(11)19-9-21)20(3)14(22)8-6-12-15(18)17(12)23/h10-17,19,21-23H,4-9,18H2,1-3H3/t10-,11+,12?,13?,14?,15+,16?,17?/m1/s1.
What are the key properties of (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol?
(2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol has a molecular weight of 329.49 g/mol, XLogP of 0.07, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[[(2S,4S)-4-ethyl-3-(hydroxymethylamino)-2-methylcyclohexyl]-methylamino]-3-hydroxypropyl]cyclopropan-1-ol is sourced from PubChem (CID 163491369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).