(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid

C13H13Cl2NO3 — CID 112734796

IUPAC(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CC1CC1)C(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c14-9-4-8(5-10(15)6-9)12(17)16-11(13(18)19)3-7-1-2-7/h4-7,11H,1-3H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyNEDPODHOYNHEDB-NSHDSACASA-N
MW302.16 g/mol
LogP2.98
Rot. Bonds5

About (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid

(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid (PubChem CID 112734796) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid
PubChem CID112734796
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CC1CC1)C(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c14-9-4-8(5-10(15)6-9)12(17)16-11(13(18)19)3-7-1-2-7/h4-7,11H,1-3H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyNEDPODHOYNHEDB-NSHDSACASA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid (CID 112734796) is (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](CC1CC1)C(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is NEDPODHOYNHEDB-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-9-4-8(5-10(15)6-9)12(17)16-11(13(18)19)3-7-1-2-7/h4-7,11H,1-3H2,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 302.16 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 112734796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).