2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid

C15H22N2O4 — CID 62380426

IUPAC2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-12(2)17(11-14(18)19)15(20)16-9-6-10-21-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyANKDZHVSFAOUBP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.96
Rot. Bonds8

About 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid

2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 62380426) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID62380426
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-12(2)17(11-14(18)19)15(20)16-9-6-10-21-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyANKDZHVSFAOUBP-UHFFFAOYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
CID 108883218
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea
CID 108887104
N-(3-phenoxypropyl)-2-(propan-2-ylamino)acetamide
CID 62378949
N-pentyl-2-(2-phenoxyethylamino)propanamide
CID 60720089
2-[(2-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61181869
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
2-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61183174
N-(butylcarbamoyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8754959

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid (CID 62380426) is 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)NCCCOc1ccccc1.
What is the InChIKey of 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is ANKDZHVSFAOUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12(2)17(11-14(18)19)15(20)16-9-6-10-21-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 62380426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).