3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid

C14H20N2O4 — CID 64896685

IUPAC3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(16-14(19)11(15)8-13(17)18)7-10-5-3-4-6-12(10)20-2/h3-6,9,11H,7-8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyMKVDHSPSYZTOGF-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.54
Rot. Bonds7

About 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid

3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 64896685) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
PubChem CID64896685
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(16-14(19)11(15)8-13(17)18)7-10-5-3-4-6-12(10)20-2/h3-6,9,11H,7-8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyMKVDHSPSYZTOGF-UHFFFAOYSA-N
XLogP0.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
phenyl N-[1-(2-methoxyphenyl)propan-2-yl]carbamate
CID 61068601
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
CID 54867173
3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 69226800
methyl (2S)-2-[1-(2-methoxyphenyl)propan-2-ylamino]propanoate
CID 43786749
3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]propanamide
CID 54867469
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
tert-butyl N-[(2R)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 94811556
2-amino-3,3,3-trifluoro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropanamide
CID 79792524
4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]butanamide
CID 63307948
N-[(2S)-1-aminopropan-2-yl]-4-(2-methoxyphenyl)-3-methylbutanamide
CID 120504695

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid (CID 64896685) is 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid is COc1ccccc1CC(C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is MKVDHSPSYZTOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(16-14(19)11(15)8-13(17)18)7-10-5-3-4-6-12(10)20-2/h3-6,9,11H,7-8,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).