3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid

C17H25N3O4 — CID 122087315

IUPAC3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid
SMILESCCCN(C(=O)c1ccccc1NC(=O)NCCC(=O)O)C(C)C
InChIInChI=1S/C17H25N3O4/c1-4-11-20(12(2)3)16(23)13-7-5-6-8-14(13)19-17(24)18-10-9-15(21)22/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)(H2,18,19,24)
InChIKeyXBWYCLSLKHVEBI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.54
Rot. Bonds8

About 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid

3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid (PubChem CID 122087315) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid
PubChem CID122087315
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid
SMILESCCCN(C(=O)c1ccccc1NC(=O)NCCC(=O)O)C(C)C
InChIInChI=1S/C17H25N3O4/c1-4-11-20(12(2)3)16(23)13-7-5-6-8-14(13)19-17(24)18-10-9-15(21)22/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)(H2,18,19,24)
InChIKeyXBWYCLSLKHVEBI-UHFFFAOYSA-N
XLogP2.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid
CID 122087321
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
N-pentyl-N-propan-2-yl-2-(propylamino)benzamide
CID 62174124
3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
N-(2-methylpropyl)-N-propan-2-yl-2-(propylamino)benzamide
CID 62176891
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-[[2-(methoxymethyl)benzoyl]-propan-2-ylamino]acetic acid
CID 60832575
3-[[2-(propylamino)benzoyl]amino]propanoic acid
CID 63107977
2-(2-methylpropanoylamino)-N-propylbenzamide
CID 31287518
3-[[2-(2-methoxyethyl)phenyl]carbamoylamino]propanoic acid
CID 102907015

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid (CID 122087315) is 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid is CCCN(C(=O)c1ccccc1NC(=O)NCCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid?
The InChIKey is XBWYCLSLKHVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-4-11-20(12(2)3)16(23)13-7-5-6-8-14(13)19-17(24)18-10-9-15(21)22/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)(H2,18,19,24).
What are the key properties of 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid?
3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122087315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).