[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C20H23N3O4 — CID 8937831

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1
InChIInChI=1S/C20H23N3O4/c1-13-7-6-10-16(11-13)22-18(24)14(2)27-19(25)17(23-20(21)26)12-15-8-4-3-5-9-15/h3-11,14,17H,12H2,1-2H3,(H,22,24)(H3,21,23,26)/t14-,17-/m0/s1
InChIKeyRTGCJHTUHAJWDF-YOEHRIQHSA-N
MW369.42 g/mol
LogP2.14
Rot. Bonds7

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8937831) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8937831
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1
InChIInChI=1S/C20H23N3O4/c1-13-7-6-10-16(11-13)22-18(24)14(2)27-19(25)17(23-20(21)26)12-15-8-4-3-5-9-15/h3-11,14,17H,12H2,1-2H3,(H,22,24)(H3,21,23,26)/t14-,17-/m0/s1
InChIKeyRTGCJHTUHAJWDF-YOEHRIQHSA-N
XLogP2.14
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575384
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575420
(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8895454
2-(carbamoylamino)-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 24636305
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578883
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206
(2S)-2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 32704805

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8937831) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is RTGCJHTUHAJWDF-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-7-6-10-16(11-13)22-18(24)14(2)27-19(25)17(23-20(21)26)12-15-8-4-3-5-9-15/h3-11,14,17H,12H2,1-2H3,(H,22,24)(H3,21,23,26)/t14-,17-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 369.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8937831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).