(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate

C22H22ClN2O4- — CID 2279852

IUPAC(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
SMILESCCC[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C22H23ClN2O4/c1-3-4-18(22(28)29)24-21(27)19(13-15-7-11-17(23)12-8-15)25-20(26)16-9-5-14(2)6-10-16/h5-13,18H,3-4H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b19-13-/t18-/m1/s1
InChIKeyIZKHTHXRBXJFPH-ZJYZBMPFSA-M
MW413.88 g/mol
LogP2.45
Rot. Bonds8

About (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate

(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate (PubChem CID 2279852) has the molecular formula C22H22ClN2O4- and a molecular weight of 413.88 g/mol. Its IUPAC name is (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Name(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
PubChem CID2279852
Molecular FormulaC22H22ClN2O4-
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
SMILESCCC[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C22H23ClN2O4/c1-3-4-18(22(28)29)24-21(27)19(13-15-7-11-17(23)12-8-15)25-20(26)16-9-5-14(2)6-10-16/h5-13,18H,3-4H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b19-13-/t18-/m1/s1
InChIKeyIZKHTHXRBXJFPH-ZJYZBMPFSA-M
XLogP2.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate with MolForge

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 6374448
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 41031408
(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate
CID 2254854
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2282287
(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2059163
(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593
(2R)-2-[[(Z)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 2279946
(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 6361092
(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate?
The IUPAC name of (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate (CID 2279852) is (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate.
What is the SMILES notation for (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate?
The canonical SMILES for (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate is CCC[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate?
The InChIKey is IZKHTHXRBXJFPH-ZJYZBMPFSA-M. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-4-18(22(28)29)24-21(27)19(13-15-7-11-17(23)12-8-15)25-20(26)16-9-5-14(2)6-10-16/h5-13,18H,3-4H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b19-13-/t18-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate?
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate has a molecular weight of 413.88 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 2279852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).