(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid

C18H23ClN2O4 — CID 120694188

IUPAC(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)C(=O)O
InChIInChI=1S/C18H23ClN2O4/c1-4-5-10-14(18(24)25)20-17(23)15(11(2)3)21-16(22)12-8-6-7-9-13(12)19/h4-9,11,14-15H,10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/b5-4+
InChIKeyLMQZRPWSYKDBTC-SNAWJCMRSA-N
MW366.85 g/mol
LogP2.63
Rot. Bonds8

About (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid

(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid (PubChem CID 120694188) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
PubChem CID120694188
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)C(=O)O
InChIInChI=1S/C18H23ClN2O4/c1-4-5-10-14(18(24)25)20-17(23)15(11(2)3)21-16(22)12-8-6-7-9-13(12)19/h4-9,11,14-15H,10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/b5-4+
InChIKeyLMQZRPWSYKDBTC-SNAWJCMRSA-N
XLogP2.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 99781231
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693538
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
2-chloro-N-[(2S)-3-methyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 9153625

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid (CID 120694188) is (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)C(=O)O.
What is the InChIKey of (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid?
The InChIKey is LMQZRPWSYKDBTC-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-4-5-10-14(18(24)25)20-17(23)15(11(2)3)21-16(22)12-8-6-7-9-13(12)19/h4-9,11,14-15H,10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/b5-4+.
What are the key properties of (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid?
(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid has a molecular weight of 366.85 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).