2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid

C24H27Cl2N3O3 — CID 143591478

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid
SMILESC/C=C\C(=N/C)NCCCc1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C24H27Cl2N3O3/c1-3-6-21(27-2)28-14-5-7-16-10-12-17(13-11-16)15-20(24(31)32)29-23(30)22-18(25)8-4-9-19(22)26/h3-4,6,8-13,20H,5,7,14-15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/b6-3-
InChIKeyZAPRMKCFGYATAS-UTCJRWHESA-N
MW476.40 g/mol
LogP4.55
Rot. Bonds10

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid (PubChem CID 143591478) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid
PubChem CID143591478
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid
SMILESC/C=C\C(=N/C)NCCCc1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C24H27Cl2N3O3/c1-3-6-21(27-2)28-14-5-7-16-10-12-17(13-11-16)15-20(24(31)32)29-23(30)22-18(25)8-4-9-19(22)26/h3-4,6,8-13,20H,5,7,14-15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/b6-3-
InChIKeyZAPRMKCFGYATAS-UTCJRWHESA-N
XLogP4.55
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
CID 158044788
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid
CID 58915072
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid (CID 143591478) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid is C/C=C\C(=N/C)NCCCc1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid?
The InChIKey is ZAPRMKCFGYATAS-UTCJRWHESA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-3-6-21(27-2)28-14-5-7-16-10-12-17(13-11-16)15-20(24(31)32)29-23(30)22-18(25)8-4-9-19(22)26/h3-4,6,8-13,20H,5,7,14-15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/b6-3-.
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid has a molecular weight of 476.40 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 143591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).