(2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C22H24Cl2N2O4 — CID 164524620

IUPAC(2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C22H24Cl2N2O4/c1-13(2)10-19(22(29)30)26-21(28)18(11-14-6-4-3-5-7-14)25-20(27)16-12-15(23)8-9-17(16)24/h3-9,12-13,18-19H,10-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-/m0/s1
InChIKeyPZZZWWOTFVTENW-OALUTQOASA-N
MW451.35 g/mol
LogP3.95
Rot. Bonds9

About (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 164524620) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID164524620
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name(2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C22H24Cl2N2O4/c1-13(2)10-19(22(29)30)26-21(28)18(11-14-6-4-3-5-7-14)25-20(27)16-12-15(23)8-9-17(16)24/h3-9,12-13,18-19H,10-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-/m0/s1
InChIKeyPZZZWWOTFVTENW-OALUTQOASA-N
XLogP3.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 164524620) is (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PZZZWWOTFVTENW-OALUTQOASA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-13(2)10-19(22(29)30)26-21(28)18(11-14-6-4-3-5-7-14)25-20(27)16-12-15(23)8-9-17(16)24/h3-9,12-13,18-19H,10-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 451.35 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 164524620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).