3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid

C14H18N2O5 — CID 70484235

IUPAC3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid
SMILESCOC(=O)C(C)N(Cc1ccc(N)cc1)C(=O)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(14(20)21-2)16(12(17)7-13(18)19)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8,15H2,1-2H3,(H,18,19)
InChIKeyOSPHGYXTLRAWNS-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.63
Rot. Bonds6

About 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid

3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid (PubChem CID 70484235) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid
PubChem CID70484235
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid
SMILESCOC(=O)C(C)N(Cc1ccc(N)cc1)C(=O)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(14(20)21-2)16(12(17)7-13(18)19)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8,15H2,1-2H3,(H,18,19)
InChIKeyOSPHGYXTLRAWNS-UHFFFAOYSA-N
XLogP0.63
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
CID 53305745
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
N-[(4-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384017
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate
CID 10499615
methyl (2S)-2-[benzyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]propanoate
CID 124736388
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231087
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
2-[(4-aminophenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 43458331

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid (CID 70484235) is 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid is COC(=O)C(C)N(Cc1ccc(N)cc1)C(=O)CC(=O)O.
What is the InChIKey of 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid?
The InChIKey is OSPHGYXTLRAWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(14(20)21-2)16(12(17)7-13(18)19)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8,15H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid?
3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 70484235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).