[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C18H22N4O4 — CID 8938006

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O)C1CC1
InChIInChI=1S/C18H22N4O4/c1-18(11-19,13-7-8-13)22-15(23)10-26-16(24)14(21-17(20)25)9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,22,23)(H3,20,21,25)/t14-,18-/m0/s1
InChIKeyKDGKXNRAJJZQPM-KSSFIOAISA-N
MW358.40 g/mol
LogP0.62
Rot. Bonds8

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8938006) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8938006
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O)C1CC1
InChIInChI=1S/C18H22N4O4/c1-18(11-19,13-7-8-13)22-15(23)10-26-16(24)14(21-17(20)25)9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,22,23)(H3,20,21,25)/t14-,18-/m0/s1
InChIKeyKDGKXNRAJJZQPM-KSSFIOAISA-N
XLogP0.62
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 9108875
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 11934981
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804473
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 9139731
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938266
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983949
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8938006) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is C[C@@](C#N)(NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(N)=O)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is KDGKXNRAJJZQPM-KSSFIOAISA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(11-19,13-7-8-13)22-15(23)10-26-16(24)14(21-17(20)25)9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,22,23)(H3,20,21,25)/t14-,18-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 358.40 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8938006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).