3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid

C14H19N3O4 — CID 62878325

IUPAC3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid
SMILESCC(C)(NC(=O)NCC(C(=O)O)c1ccccc1)C(N)=O
InChIInChI=1S/C14H19N3O4/c1-14(2,12(15)20)17-13(21)16-8-10(11(18)19)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyIMSVMTGOEPAAEE-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.42
Rot. Bonds6

About 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid

3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid (PubChem CID 62878325) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid
PubChem CID62878325
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid
SMILESCC(C)(NC(=O)NCC(C(=O)O)c1ccccc1)C(N)=O
InChIInChI=1S/C14H19N3O4/c1-14(2,12(15)20)17-13(21)16-8-10(11(18)19)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyIMSVMTGOEPAAEE-UHFFFAOYSA-N
XLogP0.42
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
2-[(3-amino-2-phenylpropanoyl)amino]-2-methylpropanamide
CID 62877842
3-[(2-amino-2-methylbutanoyl)amino]-2-phenylpropanoic acid
CID 79810888
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-[2-(dimethylamino)propylcarbamoylamino]-2-phenylpropanoic acid
CID 62878150
3-[3-(dimethylamino)propylcarbamoylamino]-2-phenylpropanoic acid
CID 62878319
3-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylpropanoic acid
CID 62876756
3-[(3-methyl-3-phenylbutanoyl)amino]-2-phenylpropanoic acid
CID 119255037
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid
CID 106222891
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid (CID 62878325) is 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid is CC(C)(NC(=O)NCC(C(=O)O)c1ccccc1)C(N)=O.
What is the InChIKey of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid?
The InChIKey is IMSVMTGOEPAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,12(15)20)17-13(21)16-8-10(11(18)19)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,15,20)(H,18,19)(H2,16,17,21).
What are the key properties of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid?
3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 62878325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).