[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C24H31N3O4 — CID 9459247

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCCC[C@@H](NC(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-4-11-20(18-12-7-5-8-13-18)26-21(28)16-31-23(29)22(17(2)3)27-24(30)25-19-14-9-6-10-15-19/h5-10,12-15,17,20,22H,4,11,16H2,1-3H3,(H,26,28)(H2,25,27,30)/t20-,22-/m1/s1
InChIKeyPAKLMJWKHWKROK-IFMALSPDSA-N
MW425.53 g/mol
LogP4.03
Rot. Bonds10

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 9459247) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID9459247
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCCC[C@@H](NC(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-4-11-20(18-12-7-5-8-13-18)26-21(28)16-31-23(29)22(17(2)3)27-24(30)25-19-14-9-6-10-15-19/h5-10,12-15,17,20,22H,4,11,16H2,1-3H3,(H,26,28)(H2,25,27,30)/t20-,22-/m1/s1
InChIKeyPAKLMJWKHWKROK-IFMALSPDSA-N
XLogP4.03
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573256
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616820

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 9459247) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CCC[C@@H](NC(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is PAKLMJWKHWKROK-IFMALSPDSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-11-20(18-12-7-5-8-13-18)26-21(28)16-31-23(29)22(17(2)3)27-24(30)25-19-14-9-6-10-15-19/h5-10,12-15,17,20,22H,4,11,16H2,1-3H3,(H,26,28)(H2,25,27,30)/t20-,22-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 425.53 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 9459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).