4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid

C11H21N3O4 — CID 54958611

IUPAC4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
SMILESCCCNC(=O)C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-6-12-10(17)8(2)14-11(18)13-7-4-5-9(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,15,16)(H2,13,14,18)
InChIKeyNFPNYTFODOCRHK-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.07
Rot. Bonds8

About 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid

4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid (PubChem CID 54958611) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
PubChem CID54958611
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
SMILESCCCNC(=O)C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-6-12-10(17)8(2)14-11(18)13-7-4-5-9(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,15,16)(H2,13,14,18)
InChIKeyNFPNYTFODOCRHK-UHFFFAOYSA-N
XLogP0.07
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 61477979
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid
CID 25058027
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
2-(propan-2-ylcarbamoylamino)-N-propylpropanamide
CID 115579917
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
7-[2-(carbamoylamino)propanoylamino]heptanoic acid
CID 43358941
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 61499075

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid (CID 54958611) is 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid is CCCNC(=O)C(C)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is NFPNYTFODOCRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-3-6-12-10(17)8(2)14-11(18)13-7-4-5-9(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,15,16)(H2,13,14,18).
What are the key properties of 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid?
4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 54958611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).