(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid

C17H18ClN3O3 — CID 167829066

IUPAC(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid
SMILESC#CCCC1(CCC(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2)N=N1
InChIInChI=1S/C17H18ClN3O3/c1-2-3-8-17(20-21-17)9-7-15(22)19-14(11-16(23)24)12-5-4-6-13(18)10-12/h1,4-6,10,14H,3,7-9,11H2,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyCSBVFNQVAKPRSP-AWEZNQCLSA-N
MW347.80 g/mol
LogP3.33
Rot. Bonds9

About (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid

(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid (PubChem CID 167829066) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid
PubChem CID167829066
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid
SMILESC#CCCC1(CCC(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2)N=N1
InChIInChI=1S/C17H18ClN3O3/c1-2-3-8-17(20-21-17)9-7-15(22)19-14(11-16(23)24)12-5-4-6-13(18)10-12/h1,4-6,10,14H,3,7-9,11H2,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyCSBVFNQVAKPRSP-AWEZNQCLSA-N
XLogP3.33
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 167889266
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
[1-(3-chlorophenyl)-3-hydroxypropyl]carbamic acid
CID 71254796
3-acetamido-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide
CID 134035215
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-amino-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119949676
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119166898

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid (CID 167829066) is (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid is C#CCCC1(CCC(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2)N=N1.
What is the InChIKey of (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid?
The InChIKey is CSBVFNQVAKPRSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-2-3-8-17(20-21-17)9-7-15(22)19-14(11-16(23)24)12-5-4-6-13(18)10-12/h1,4-6,10,14H,3,7-9,11H2,(H,19,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid?
(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 167829066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).