benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate

C21H28N2O5 — CID 57062651

IUPACbenzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
SMILESCC(O)N(C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1)C(C)O
InChIInChI=1S/C21H28N2O5/c1-15(24)23(16(2)25)13-19(20(26)18-11-7-4-8-12-18)22-21(27)28-14-17-9-5-3-6-10-17/h3-12,15-16,19-20,24-26H,13-14H2,1-2H3,(H,22,27)/t15?,16?,19-,20-/m0/s1
InChIKeyXFLPYCNINDVCKN-PNGKTBNWSA-N
MW388.46 g/mol
LogP1.99
Rot. Bonds9

About benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate

benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate (PubChem CID 57062651) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
PubChem CID57062651
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namebenzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
SMILESCC(O)N(C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1)C(C)O
InChIInChI=1S/C21H28N2O5/c1-15(24)23(16(2)25)13-19(20(26)18-11-7-4-8-12-18)22-21(27)28-14-17-9-5-3-6-10-17/h3-12,15-16,19-20,24-26H,13-14H2,1-2H3,(H,22,27)/t15?,16?,19-,20-/m0/s1
InChIKeyXFLPYCNINDVCKN-PNGKTBNWSA-N
XLogP1.99
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.99
H-Bond Donors ≤ 54
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

[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate (CID 57062651) is benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate is CC(O)N(C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1)C(C)O.
What is the InChIKey of benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate?
The InChIKey is XFLPYCNINDVCKN-PNGKTBNWSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-15(24)23(16(2)25)13-19(20(26)18-11-7-4-8-12-18)22-21(27)28-14-17-9-5-3-6-10-17/h3-12,15-16,19-20,24-26H,13-14H2,1-2H3,(H,22,27)/t15?,16?,19-,20-/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate?
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate has a molecular weight of 388.46 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57062651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).