(2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid

C13H13Cl2NO3 — CID 162647400

IUPAC(2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid
SMILESC=C(C)C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-7(2)3-11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,1,3H2,2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyQQCVHBPZGMYUDE-NSHDSACASA-N
MW302.16 g/mol
LogP3.14
Rot. Bonds5

About (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid

(2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid (PubChem CID 162647400) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid
PubChem CID162647400
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid
SMILESC=C(C)C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-7(2)3-11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,1,3H2,2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyQQCVHBPZGMYUDE-NSHDSACASA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid?
The IUPAC name of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid (CID 162647400) is (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid is C=C(C)C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid?
The InChIKey is QQCVHBPZGMYUDE-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7(2)3-11(13(18)19)16-12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,1,3H2,2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid?
(2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid has a molecular weight of 302.16 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichlorobenzoyl)amino]-4-methylpent-4-enoic acid is sourced from PubChem (CID 162647400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).