propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate

C23H27ClN2O4 — CID 24516279

IUPACpropan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)NC(CC(=O)OC(C)C)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C23H27ClN2O4/c1-15(2)30-23(29)14-21(18-11-7-8-12-19(18)24)26-22(28)13-20(25-16(3)27)17-9-5-4-6-10-17/h4-12,15,20-21H,13-14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyXFLPAIOVFOBOSS-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.11
Rot. Bonds9

About propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate

propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate (PubChem CID 24516279) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
PubChem CID24516279
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Namepropan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)NC(CC(=O)OC(C)C)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C23H27ClN2O4/c1-15(2)30-23(29)14-21(18-11-7-8-12-19(18)24)26-22(28)13-20(25-16(3)27)17-9-5-4-6-10-17/h4-12,15,20-21H,13-14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyXFLPAIOVFOBOSS-UHFFFAOYSA-N
XLogP4.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 46690699
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
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3-acetamido-N-[1-(2-methylphenyl)ethyl]-3-phenylpropanamide
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(3S)-3-acetamido-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
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(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate (CID 24516279) is propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate is CC(=O)NC(CC(=O)NC(CC(=O)OC(C)C)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is XFLPAIOVFOBOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-15(2)30-23(29)14-21(18-11-7-8-12-19(18)24)26-22(28)13-20(25-16(3)27)17-9-5-4-6-10-17/h4-12,15,20-21H,13-14H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate?
propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 430.93 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 24516279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).