[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C18H22ClN3O5 — CID 7531932

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H22ClN3O5/c1-4-9-20-18(26)21-14(23)10-27-17(25)15(11(2)3)22-16(24)12-7-5-6-8-13(12)19/h4-8,11,15H,1,9-10H2,2-3H3,(H,22,24)(H2,20,21,23,26)/t15-/m0/s1
InChIKeyDXRIYIOZYOZYLN-HNNXBMFYSA-N
MW395.84 g/mol
LogP1.65
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7531932) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID7531932
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H22ClN3O5/c1-4-9-20-18(26)21-14(23)10-27-17(25)15(11(2)3)22-16(24)12-7-5-6-8-13(12)19/h4-8,11,15H,1,9-10H2,2-3H3,(H,22,24)(H2,20,21,23,26)/t15-/m0/s1
InChIKeyDXRIYIOZYOZYLN-HNNXBMFYSA-N
XLogP1.65
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42903365
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 42898503
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55941526
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491259
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 7531932) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is C=CCNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is DXRIYIOZYOZYLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-4-9-20-18(26)21-14(23)10-27-17(25)15(11(2)3)22-16(24)12-7-5-6-8-13(12)19/h4-8,11,15H,1,9-10H2,2-3H3,(H,22,24)(H2,20,21,23,26)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 395.84 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7531932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).