[(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate

C17H33N3O4 — CID 70044940

IUPAC[(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate
SMILESCC(=O)O[C@@H](CNC(=O)NC(C)C)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C17H33N3O4/c1-11(2)20-17(23)19-10-15(24-12(3)21)16(22)14(18)9-13-7-5-4-6-8-13/h11,13-16,22H,4-10,18H2,1-3H3,(H2,19,20,23)/t14-,15-,16+/m0/s1
InChIKeyGUHHVYGRGUMGQV-HRCADAONSA-N
MW343.47 g/mol
LogP1.28
Rot. Bonds8

About [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate

[(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate (PubChem CID 70044940) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate
PubChem CID70044940
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Name[(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate
SMILESCC(=O)O[C@@H](CNC(=O)NC(C)C)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C17H33N3O4/c1-11(2)20-17(23)19-10-15(24-12(3)21)16(22)14(18)9-13-7-5-4-6-8-13/h11,13-16,22H,4-10,18H2,1-3H3,(H2,19,20,23)/t14-,15-,16+/m0/s1
InChIKeyGUHHVYGRGUMGQV-HRCADAONSA-N
XLogP1.28
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate with MolForge

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Related Compounds

1-(cyclopentylmethyl)-3-propan-2-ylurea
CID 84521639
(2S,4R)-2,4-diamino-1,5-dicyclohexylpentan-3-ol
CID 10636664
N-[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]-4-methylpentanamide
CID 14478731
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
CID 22154938
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol
CID 67724480
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
2-trimethylsilylethyl N-[(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl]carbamate
CID 57462032
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
3-amino-4-cyclohexyl-2-hydroxy-N-methylbutanamide
CID 14478229
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate (CID 70044940) is [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate is CC(=O)O[C@@H](CNC(=O)NC(C)C)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate?
The InChIKey is GUHHVYGRGUMGQV-HRCADAONSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-11(2)20-17(23)19-10-15(24-12(3)21)16(22)14(18)9-13-7-5-4-6-8-13/h11,13-16,22H,4-10,18H2,1-3H3,(H2,19,20,23)/t14-,15-,16+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate?
[(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate has a molecular weight of 343.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(propan-2-ylcarbamoylamino)pentan-2-yl] acetate is sourced from PubChem (CID 70044940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).