[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate

C16H22N2O4 — CID 7811330

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-12(11-8-6-5-7-9-11)15(20)22-13(10(2)3)14(19)18-16(17)21/h5-10,12-13H,4H2,1-3H3,(H3,17,18,19,21)/t12-,13-/m0/s1
InChIKeyNCHGXGKHWZWLCS-STQMWFEESA-N
MW306.36 g/mol
LogP1.94
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate (PubChem CID 7811330) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
PubChem CID7811330
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-4-12(11-8-6-5-7-9-11)15(20)22-13(10(2)3)14(19)18-16(17)21/h5-10,12-13H,4H2,1-3H3,(H3,17,18,19,21)/t12-,13-/m0/s1
InChIKeyNCHGXGKHWZWLCS-STQMWFEESA-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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842858
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806532
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46658533
(2-phenylbutanoylamino)urea
CID 63946462
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772782
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
CID 46619032

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate (CID 7811330) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1ccccc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate?
The InChIKey is NCHGXGKHWZWLCS-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-12(11-8-6-5-7-9-11)15(20)22-13(10(2)3)14(19)18-16(17)21/h5-10,12-13H,4H2,1-3H3,(H3,17,18,19,21)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate 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)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 7811330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).