4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid

C10H19N3O5 — CID 103158686

IUPAC4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)NCCCC(N)=O)CC(=O)O
InChIInChI=1S/C10H19N3O5/c1-18-7(5-9(15)16)6-13-10(17)12-4-2-3-8(11)14/h7H,2-6H2,1H3,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyYWHXCCSIRUXHKR-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.96
Rot. Bonds9

About 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid

4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid (PubChem CID 103158686) has the molecular formula C10H19N3O5 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
PubChem CID103158686
Molecular FormulaC10H19N3O5
Molecular Weight261.28 g/mol
Exact Mass261.13
IUPAC Name4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)NCCCC(N)=O)CC(=O)O
InChIInChI=1S/C10H19N3O5/c1-18-7(5-9(15)16)6-13-10(17)12-4-2-3-8(11)14/h7H,2-6H2,1H3,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyYWHXCCSIRUXHKR-UHFFFAOYSA-N
XLogP-0.96
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004522
3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
CID 114128544
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
CID 103159154
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid (CID 103158686) is 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid is COC(CNC(=O)NCCCC(N)=O)CC(=O)O.
What is the InChIKey of 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is YWHXCCSIRUXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5/c1-18-7(5-9(15)16)6-13-10(17)12-4-2-3-8(11)14/h7H,2-6H2,1H3,(H2,11,14)(H,15,16)(H2,12,13,17).
What are the key properties of 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid?
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid has a molecular weight of 261.28 g/mol, XLogP of -0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103158686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).