[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C20H23N3O6 — CID 7567083

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCC(C)[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)C(=O)NC(N)=O
InChIInChI=1S/C20H23N3O6/c1-12(2)16(18(25)23-20(21)27)29-19(26)14(11-13-7-4-3-5-8-13)22-17(24)15-9-6-10-28-15/h3-10,12,14,16H,11H2,1-2H3,(H,22,24)(H3,21,23,25,27)/t14-,16-/m0/s1
InChIKeyKAVIQSQJEULZCL-HOCLYGCPSA-N
MW401.42 g/mol
LogP1.38
Rot. Bonds8

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 7567083) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID7567083
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCC(C)[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)C(=O)NC(N)=O
InChIInChI=1S/C20H23N3O6/c1-12(2)16(18(25)23-20(21)27)29-19(26)14(11-13-7-4-3-5-8-13)22-17(24)15-9-6-10-28-15/h3-10,12,14,16H,11H2,1-2H3,(H,22,24)(H3,21,23,25,27)/t14-,16-/m0/s1
InChIKeyKAVIQSQJEULZCL-HOCLYGCPSA-N
XLogP1.38
TPSA140.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
[(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
N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578902
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
[(E)-but-2-enyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55936409
(2-methoxyphenyl)methyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78761330
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 7567083) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is CC(C)[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is KAVIQSQJEULZCL-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(2)16(18(25)23-20(21)27)29-19(26)14(11-13-7-4-3-5-8-13)22-17(24)15-9-6-10-28-15/h3-10,12,14,16H,11H2,1-2H3,(H,22,24)(H3,21,23,25,27)/t14-,16-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 401.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 7567083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).