(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

C23H24ClN3O5 — CID 89149371

IUPAC(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCCCCN(CC#N)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H24ClN3O5/c1-2-3-13-27(14-12-25)23(31)32-17-10-8-16(9-11-17)15-20(22(29)30)26-21(28)18-6-4-5-7-19(18)24/h4-11,20H,2-3,13-15H2,1H3,(H,26,28)(H,29,30)/t20-/m0/s1
InChIKeyMFKMIKZDNYPOMF-FQEVSTJZSA-N
MW457.91 g/mol
LogP3.89
Rot. Bonds10

About (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (PubChem CID 89149371) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
PubChem CID89149371
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCCCCN(CC#N)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H24ClN3O5/c1-2-3-13-27(14-12-25)23(31)32-17-10-8-16(9-11-17)15-20(22(29)30)26-21(28)18-6-4-5-7-19(18)24/h4-11,20H,2-3,13-15H2,1H3,(H,26,28)(H,29,30)/t20-/m0/s1
InChIKeyMFKMIKZDNYPOMF-FQEVSTJZSA-N
XLogP3.89
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
CID 143139786
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
2-[(2-chlorobenzoyl)amino]-3-ethoxypropanoic acid
CID 70817327
ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
CID 21018848
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (CID 89149371) is (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is CCCCN(CC#N)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The InChIKey is MFKMIKZDNYPOMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-2-3-13-27(14-12-25)23(31)32-17-10-8-16(9-11-17)15-20(22(29)30)26-21(28)18-6-4-5-7-19(18)24/h4-11,20H,2-3,13-15H2,1H3,(H,26,28)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid has a molecular weight of 457.91 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 89149371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).