benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C19H29N3O4 — CID 11793083

IUPACbenzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESN[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O4/c20-17(12-23)22-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,23H,1,3-4,7-8,11-13,20H2,(H,21,25)(H,22,24)/t16-,17+/m0/s1
InChIKeyRLAMMCVDHOFAAB-DLBZAZTESA-N
MW363.46 g/mol
LogP1.65
Rot. Bonds8

About benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 11793083) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID11793083
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namebenzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESN[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O4/c20-17(12-23)22-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,23H,1,3-4,7-8,11-13,20H2,(H,21,25)(H,22,24)/t16-,17+/m0/s1
InChIKeyRLAMMCVDHOFAAB-DLBZAZTESA-N
XLogP1.65
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclohexyl-1-[[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10842200
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155804576
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 11793083) is benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is N[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is RLAMMCVDHOFAAB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O4/c20-17(12-23)22-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,23H,1,3-4,7-8,11-13,20H2,(H,21,25)(H,22,24)/t16-,17+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11793083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).