[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C20H29N3O4 — CID 11934981

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O
InChIInChI=1S/C20H29N3O4/c1-13-7-6-10-16(14(13)2)22-18(24)12-27-19(25)17(23-20(21)26)11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12H2,1-2H3,(H,22,24)(H3,21,23,26)/t13-,14-,16-,17+/m1/s1
InChIKeyWBKGGMNIKWVFFW-SRABZTEZSA-N
MW375.47 g/mol
LogP1.75
Rot. Bonds7

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 11934981) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID11934981
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O
InChIInChI=1S/C20H29N3O4/c1-13-7-6-10-16(14(13)2)22-18(24)12-27-19(25)17(23-20(21)26)11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12H2,1-2H3,(H,22,24)(H3,21,23,26)/t13-,14-,16-,17+/m1/s1
InChIKeyWBKGGMNIKWVFFW-SRABZTEZSA-N
XLogP1.75
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 11925615
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938006
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938266

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 11934981) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is WBKGGMNIKWVFFW-SRABZTEZSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-7-6-10-16(14(13)2)22-18(24)12-27-19(25)17(23-20(21)26)11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12H2,1-2H3,(H,22,24)(H3,21,23,26)/t13-,14-,16-,17+/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 375.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 11934981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).