methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate

C19H20ClN3O4 — CID 51968939

IUPACmethyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClN3O4/c1-27-18(25)14-4-2-12(3-5-14)11-22-17(24)10-16(23-19(21)26)13-6-8-15(20)9-7-13/h2-9,16H,10-11H2,1H3,(H,22,24)(H3,21,23,26)/t16-/m0/s1
InChIKeyJFVVVPALEVBDSX-INIZCTEOSA-N
MW389.84 g/mol
LogP2.54
Rot. Bonds7

About methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate

methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate (PubChem CID 51968939) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate
PubChem CID51968939
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Namemethyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClN3O4/c1-27-18(25)14-4-2-12(3-5-14)11-22-17(24)10-16(23-19(21)26)13-6-8-15(20)9-7-13/h2-9,16H,10-11H2,1H3,(H,22,24)(H3,21,23,26)/t16-/m0/s1
InChIKeyJFVVVPALEVBDSX-INIZCTEOSA-N
XLogP2.54
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 51980916
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide
CID 17407749
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3-phenylpropyl)propanamide
CID 2604070
(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]propanamide
CID 95352314
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
4-[(carbamoylamino)methyl]-N-[1-(4-chlorophenyl)ethyl]benzamide
CID 78775923

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate (CID 51968939) is methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate?
The InChIKey is JFVVVPALEVBDSX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-27-18(25)14-4-2-12(3-5-14)11-22-17(24)10-16(23-19(21)26)13-6-8-15(20)9-7-13/h2-9,16H,10-11H2,1H3,(H,22,24)(H3,21,23,26)/t16-/m0/s1.
What are the key properties of methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate?
methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate has a molecular weight of 389.84 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 51968939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).