benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

C19H30N2O5 — CID 118181204

IUPACbenzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCCC[C@H](O)[C@@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O5/c1-5-9-16(22)15(21-18(24)26-19(2,3)4)12-20-17(23)25-13-14-10-7-6-8-11-14/h6-8,10-11,15-16,22H,5,9,12-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
InChIKeyBPGPQYTXDZVCBJ-CVEARBPZSA-N
MW366.46 g/mol
LogP2.97
Rot. Bonds8

About benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 118181204) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID118181204
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Namebenzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCCC[C@H](O)[C@@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O5/c1-5-9-16(22)15(21-18(24)26-19(2,3)4)12-20-17(23)25-13-14-10-7-6-8-11-14/h6-8,10-11,15-16,22H,5,9,12-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
InChIKeyBPGPQYTXDZVCBJ-CVEARBPZSA-N
XLogP2.97
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 142090692
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
benzyl N-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731707
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (CID 118181204) is benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is CCC[C@H](O)[C@@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is BPGPQYTXDZVCBJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-5-9-16(22)15(21-18(24)26-19(2,3)4)12-20-17(23)25-13-14-10-7-6-8-11-14/h6-8,10-11,15-16,22H,5,9,12-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 366.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 118181204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).