3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate

C23H32N2O4 — CID 142106690

IUPAC3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCN(Cc1ccccc1)[C@](O)(CO)c1ccccc1
InChIInChI=1S/C23H32N2O4/c1-22(2,3)24-21(27)29-16-10-15-25(17-19-11-6-4-7-12-19)23(28,18-26)20-13-8-5-9-14-20/h4-9,11-14,26,28H,10,15-18H2,1-3H3,(H,24,27)/t23-/m0/s1
InChIKeyLGGHGWNGKQFCNO-QHCPKHFHSA-N
MW400.52 g/mol
LogP3.24
Rot. Bonds9

About 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate

3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate (PubChem CID 142106690) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate.

Molecular Properties

Compound Name3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate
PubChem CID142106690
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCN(Cc1ccccc1)[C@](O)(CO)c1ccccc1
InChIInChI=1S/C23H32N2O4/c1-22(2,3)24-21(27)29-16-10-15-25(17-19-11-6-4-7-12-19)23(28,18-26)20-13-8-5-9-14-20/h4-9,11-14,26,28H,10,15-18H2,1-3H3,(H,24,27)/t23-/m0/s1
InChIKeyLGGHGWNGKQFCNO-QHCPKHFHSA-N
XLogP3.24
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
[2-(dibenzylamino)-3-fluoropropyl] N-tert-butylcarbamate
CID 135206134
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 175040601
2-[4-(hydroxymethyl)phenyl]ethyl N-tert-butylcarbamate
CID 90775428
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
1-(2-aminoethyl)-1-benzyl-3-tert-butylurea
CID 61014681
3-(N-benzylanilino)propyl acetate
CID 54183872
3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
CID 122598408
2-sulfanylethyl N-(2-phenylpropan-2-yl)carbamate
CID 88875751
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate?
The IUPAC name of 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate (CID 142106690) is 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate.
What is the SMILES notation for 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate?
The canonical SMILES for 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCCN(Cc1ccccc1)[C@](O)(CO)c1ccccc1.
What is the InChIKey of 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate?
The InChIKey is LGGHGWNGKQFCNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-22(2,3)24-21(27)29-16-10-15-25(17-19-11-6-4-7-12-19)23(28,18-26)20-13-8-5-9-14-20/h4-9,11-14,26,28H,10,15-18H2,1-3H3,(H,24,27)/t23-/m0/s1.
What are the key properties of 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate?
3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate has a molecular weight of 400.52 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(1R)-1,2-dihydroxy-1-phenylethyl]amino]propyl N-tert-butylcarbamate is sourced from PubChem (CID 142106690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).