4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid

C18H25NO6 — CID 172554292

IUPAC4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c20-16(21)8-4-11-19(12-5-9-17(22)23)13-10-18(24)25-14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,20,21)(H,22,23)
InChIKeyMKGOZHCKPPBXDK-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.15
Rot. Bonds13

About 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid

4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid (PubChem CID 172554292) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
PubChem CID172554292
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c20-16(21)8-4-11-19(12-5-9-17(22)23)13-10-18(24)25-14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,20,21)(H,22,23)
InChIKeyMKGOZHCKPPBXDK-UHFFFAOYSA-N
XLogP2.15
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
4-[(2-oxo-2-phenylmethoxyethyl)-(2-phenylmethoxyethyl)amino]butanoic acid
CID 154635765
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 4-phenylbutanoate
CID 11961623
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
dibenzyl 4-oxoheptanedioate
CID 14639376
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
benzyl 4-aminobutanoate;hydrochloride
CID 18707498

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid (CID 172554292) is 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid is O=C(O)CCCN(CCCC(=O)O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid?
The InChIKey is MKGOZHCKPPBXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c20-16(21)8-4-11-19(12-5-9-17(22)23)13-10-18(24)25-14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,20,21)(H,22,23).
What are the key properties of 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid?
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid is sourced from PubChem (CID 172554292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).