[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate

C16H22N2O4 — CID 7772782

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-10(2)13(12-8-6-5-7-9-12)15(20)22-11(3)14(19)18-16(17)21/h5-11,13H,4H2,1-3H3,(H3,17,18,19,21)/t10-,11+,13+/m1/s1
InChIKeyWTBXAAQCXSZQDA-MDZLAQPJSA-N
MW306.36 g/mol
LogP1.94
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate (PubChem CID 7772782) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
PubChem CID7772782
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-10(2)13(12-8-6-5-7-9-12)15(20)22-11(3)14(19)18-16(17)21/h5-11,13H,4H2,1-3H3,(H3,17,18,19,21)/t10-,11+,13+/m1/s1
InChIKeyWTBXAAQCXSZQDA-MDZLAQPJSA-N
XLogP1.94
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8970674
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
[2-(carbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772578
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 55422375
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 46622818
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 7229925
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772836
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 8970855
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
CID 7811330
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 2520831
diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
CID 101287014

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate (CID 7772782) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate is CC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The InChIKey is WTBXAAQCXSZQDA-MDZLAQPJSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-10(2)13(12-8-6-5-7-9-12)15(20)22-11(3)14(19)18-16(17)21/h5-11,13H,4H2,1-3H3,(H3,17,18,19,21)/t10-,11+,13+/m1/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate has a molecular weight of 306.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).