4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid

C13H17N3O5 — CID 61181353

IUPAC4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-21-10-5-3-2-4-8(10)7-15-13(20)16-9(12(18)19)6-11(14)17/h2-5,9H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyZCBBQDKXWIPTFU-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.18
Rot. Bonds7

About 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 61181353) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID61181353
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-21-10-5-3-2-4-8(10)7-15-13(20)16-9(12(18)19)6-11(14)17/h2-5,9H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyZCBBQDKXWIPTFU-UHFFFAOYSA-N
XLogP-0.18
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 6956485
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-N,4-dimethylpentanamide
CID 94178980
(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827847
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 61181353) is 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid is COc1ccccc1CNC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is ZCBBQDKXWIPTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-10-5-3-2-4-8(10)7-15-13(20)16-9(12(18)19)6-11(14)17/h2-5,9H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 295.30 g/mol, XLogP of -0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61181353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).