2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid

C17H25N3O4 — CID 119205547

IUPAC2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H25N3O4/c1-3-11-20(13-16(22)23)15(21)9-10-18-17(24)19(2)12-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyUSKRVZRCMIGRTB-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.54
Rot. Bonds9

About 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid

2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid (PubChem CID 119205547) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid
PubChem CID119205547
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H25N3O4/c1-3-11-20(13-16(22)23)15(21)9-10-18-17(24)19(2)12-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyUSKRVZRCMIGRTB-UHFFFAOYSA-N
XLogP1.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
3-[[benzyl(methyl)carbamoyl]amino]-N-pentan-2-yl-N-pentylpropanamide
CID 56580231
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
1-benzyl-1-methyl-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874551
3-(benzylamino)-N,N-dipropylpropanamide
CID 109018966
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
N-benzyl-N-methyl-3-(propylamino)propanamide
CID 109011497
2-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-methylpentanoic acid
CID 119192368
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-piperidin-4-ylpropanamide
CID 119442803
3-[[benzyl(methyl)carbamoyl]amino]-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 56516070
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]propanamide
CID 96998499

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid?
The IUPAC name of 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid (CID 119205547) is 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCNC(=O)N(C)Cc1ccccc1.
What is the InChIKey of 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid?
The InChIKey is USKRVZRCMIGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-11-20(13-16(22)23)15(21)9-10-18-17(24)19(2)12-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid?
2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid is sourced from PubChem (CID 119205547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).