1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea

C22H24N2O4 — CID 58412822

IUPAC1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
SMILESC[C@@H](O)[C@H](NC(=O)NCCc1cccc(C#Cc2ccccc2)c1)C(=O)CO
InChIInChI=1S/C22H24N2O4/c1-16(26)21(20(27)15-25)24-22(28)23-13-12-19-9-5-8-18(14-19)11-10-17-6-3-2-4-7-17/h2-9,14,16,21,25-26H,12-13,15H2,1H3,(H2,23,24,28)/t16-,21+/m1/s1
InChIKeyVXLMDGFZNYCSFS-IERDGZPVSA-N
MW380.44 g/mol
LogP1.24
Rot. Bonds7

About 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea

1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea (PubChem CID 58412822) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
PubChem CID58412822
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
SMILESC[C@@H](O)[C@H](NC(=O)NCCc1cccc(C#Cc2ccccc2)c1)C(=O)CO
InChIInChI=1S/C22H24N2O4/c1-16(26)21(20(27)15-25)24-22(28)23-13-12-19-9-5-8-18(14-19)11-10-17-6-3-2-4-7-17/h2-9,14,16,21,25-26H,12-13,15H2,1H3,(H2,23,24,28)/t16-,21+/m1/s1
InChIKeyVXLMDGFZNYCSFS-IERDGZPVSA-N
XLogP1.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
CID 58412964
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
CID 58342926
(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 44633280
(2R,3S)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 88903963
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 108900910
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
1-[2-(3-fluorophenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892882
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[2-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
CID 58342711

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea (CID 58412822) is 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea is C[C@@H](O)[C@H](NC(=O)NCCc1cccc(C#Cc2ccccc2)c1)C(=O)CO.
What is the InChIKey of 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea?
The InChIKey is VXLMDGFZNYCSFS-IERDGZPVSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16(26)21(20(27)15-25)24-22(28)23-13-12-19-9-5-8-18(14-19)11-10-17-6-3-2-4-7-17/h2-9,14,16,21,25-26H,12-13,15H2,1H3,(H2,23,24,28)/t16-,21+/m1/s1.
What are the key properties of 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea?
1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea has a molecular weight of 380.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea is sourced from PubChem (CID 58412822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).