[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C21H23N3O4 — CID 8938566

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H23N3O4/c22-21(27)24-17(13-14-7-3-1-4-8-14)20(26)28-18(15-9-5-2-6-10-15)19(25)23-16-11-12-16/h1-10,16-18H,11-13H2,(H,23,25)(H3,22,24,27)/t17-,18+/m0/s1
InChIKeyLDNRTAXVZKGHRQ-ZWKOTPCHSA-N
MW381.43 g/mol
LogP1.83
Rot. Bonds8

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8938566) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8938566
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H23N3O4/c22-21(27)24-17(13-14-7-3-1-4-8-14)20(26)28-18(15-9-5-2-6-10-15)19(25)23-16-11-12-16/h1-10,16-18H,11-13H2,(H,23,25)(H3,22,24,27)/t17-,18+/m0/s1
InChIKeyLDNRTAXVZKGHRQ-ZWKOTPCHSA-N
XLogP1.83
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752
Nalpha-[(benzyloxy)carbonyl]-N-cyclopropylphenylalaninamide
CID 2974355
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
Benzyl 2-[(2,2-diphenylacetyl)amino]acetate
CID 1100660
N-cyclooctyl-2-methoxy-2-phenylacetamide
CID 2921709

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8938566) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is NC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is LDNRTAXVZKGHRQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23N3O4/c22-21(27)24-17(13-14-7-3-1-4-8-14)20(26)28-18(15-9-5-2-6-10-15)19(25)23-16-11-12-16/h1-10,16-18H,11-13H2,(H,23,25)(H3,22,24,27)/t17-,18+/m0/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 381.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8938566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).