1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea

C14H21N3O4 — CID 86778556

IUPAC1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
SMILESCC(NC(=O)N[C@H](CO)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-9(2)13(8-18)16-14(19)15-10(3)11-5-4-6-12(7-11)17(20)21/h4-7,9-10,13,18H,8H2,1-3H3,(H2,15,16,19)/t10?,13-/m1/s1
InChIKeyOPZSSDFNUUDSEF-JLOHTSLTSA-N
MW295.34 g/mol
LogP1.97
Rot. Bonds6

About 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea

1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea (PubChem CID 86778556) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
PubChem CID86778556
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
SMILESCC(NC(=O)N[C@H](CO)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-9(2)13(8-18)16-14(19)15-10(3)11-5-4-6-12(7-11)17(20)21/h4-7,9-10,13,18H,8H2,1-3H3,(H2,15,16,19)/t10?,13-/m1/s1
InChIKeyOPZSSDFNUUDSEF-JLOHTSLTSA-N
XLogP1.97
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
CID 104980376
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea (CID 86778556) is 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea is CC(NC(=O)N[C@H](CO)C(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea?
The InChIKey is OPZSSDFNUUDSEF-JLOHTSLTSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)13(8-18)16-14(19)15-10(3)11-5-4-6-12(7-11)17(20)21/h4-7,9-10,13,18H,8H2,1-3H3,(H2,15,16,19)/t10?,13-/m1/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea?
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea has a molecular weight of 295.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 86778556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).