1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea

C21H30N4O2 — CID 10248605

IUPAC1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea
SMILESCC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)24-20(27)25(14-17-9-11-23-12-10-17)15-19(26)18(22)13-16-7-5-4-6-8-16/h4-12,18-19,26H,13-15,22H2,1-3H3,(H,24,27)/t18-,19+/m0/s1
InChIKeyGRKRVNAPRSPGFM-RBUKOAKNSA-N
MW370.50 g/mol
LogP2.32
Rot. Bonds7

About 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea

1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 10248605) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea
PubChem CID10248605
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea
SMILESCC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)24-20(27)25(14-17-9-11-23-12-10-17)15-19(26)18(22)13-16-7-5-4-6-8-16/h4-12,18-19,26H,13-15,22H2,1-3H3,(H,24,27)/t18-,19+/m0/s1
InChIKeyGRKRVNAPRSPGFM-RBUKOAKNSA-N
XLogP2.32
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride
CID 161337763
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
1-(2-aminoethyl)-1-benzyl-3-tert-butylurea
CID 61014681
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
(2R,4S,5S)-5-amino-4-hydroxy-6-phenyl-2-propan-2-yl-N-(pyridin-4-ylmethyl)hexanamide
CID 135775451
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 10813611
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
CID 10743005
1,1-bis[(4-aminophenyl)methyl]-3-tert-butylurea
CID 139577324
(2S)-2-amino-N-ethyl-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61162675
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea (CID 10248605) is 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea is CC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is GRKRVNAPRSPGFM-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)24-20(27)25(14-17-9-11-23-12-10-17)15-19(26)18(22)13-16-7-5-4-6-8-16/h4-12,18-19,26H,13-15,22H2,1-3H3,(H,24,27)/t18-,19+/m0/s1.
What are the key properties of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea?
1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 370.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 10248605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).