methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate

C20H21N3O6 — CID 8937048

IUPACmethyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C20H21N3O6/c1-28-18(25)14-7-9-15(10-8-14)22-17(24)12-29-19(26)16(23-20(21)27)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,22,24)(H3,21,23,27)/t16-/m0/s1
InChIKeyVUUWEXSPKHLDOW-INIZCTEOSA-N
MW399.40 g/mol
LogP1.23
Rot. Bonds8

About methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate (PubChem CID 8937048) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
PubChem CID8937048
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namemethyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C20H21N3O6/c1-28-18(25)14-7-9-15(10-8-14)22-17(24)12-29-19(26)16(23-20(21)27)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,22,24)(H3,21,23,27)/t16-/m0/s1
InChIKeyVUUWEXSPKHLDOW-INIZCTEOSA-N
XLogP1.23
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8936732
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937845
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938266
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 98418794
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate
CID 8842240
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate (CID 8937048) is methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
The InChIKey is VUUWEXSPKHLDOW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-18(25)14-7-9-15(10-8-14)22-17(24)12-29-19(26)16(23-20(21)27)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,22,24)(H3,21,23,27)/t16-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate has a molecular weight of 399.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 8937048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).