2-acetamido-3-(3-phenoxypropylamino)propanoic acid

C14H20N2O4 — CID 64580883

IUPAC2-acetamido-3-(3-phenoxypropylamino)propanoic acid
SMILESCC(=O)NC(CNCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-11(17)16-13(14(18)19)10-15-8-5-9-20-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyYAUCZOLQRKZSMV-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.63
Rot. Bonds9

About 2-acetamido-3-(3-phenoxypropylamino)propanoic acid

2-acetamido-3-(3-phenoxypropylamino)propanoic acid (PubChem CID 64580883) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-acetamido-3-(3-phenoxypropylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-phenoxypropylamino)propanoic acid
PubChem CID64580883
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-acetamido-3-(3-phenoxypropylamino)propanoic acid
SMILESCC(=O)NC(CNCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-11(17)16-13(14(18)19)10-15-8-5-9-20-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyYAUCZOLQRKZSMV-UHFFFAOYSA-N
XLogP0.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
N-(2,2-difluoroethyl)-3-phenoxypropan-1-amine
CID 62380605
2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
CID 106036472
2-acetamido-3-[(2-methyl-2-phenylpropyl)amino]propanoic acid
CID 64582261
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
CID 115518169
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841
3-(2-phenoxyethylamino)pentan-2-one
CID 173170118
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
2-methyl-N-[3-(2-phenoxyethoxy)propyl]propan-1-amine
CID 62456357
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-phenoxypropylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-phenoxypropylamino)propanoic acid (CID 64580883) is 2-acetamido-3-(3-phenoxypropylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-phenoxypropylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-phenoxypropylamino)propanoic acid is CC(=O)NC(CNCCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-phenoxypropylamino)propanoic acid?
The InChIKey is YAUCZOLQRKZSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11(17)16-13(14(18)19)10-15-8-5-9-20-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-(3-phenoxypropylamino)propanoic acid?
2-acetamido-3-(3-phenoxypropylamino)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-phenoxypropylamino)propanoic acid is sourced from PubChem (CID 64580883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).