4-[formyl(propan-2-yl)amino]butanoic acid

C8H15NO3 — CID 61146471

IUPAC4-[formyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(C=O)CCCC(=O)O
InChIInChI=1S/C8H15NO3/c1-7(2)9(6-10)5-3-4-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyPCBCVNQZHMRVEZ-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.72
Rot. Bonds6

About 4-[formyl(propan-2-yl)amino]butanoic acid

4-[formyl(propan-2-yl)amino]butanoic acid (PubChem CID 61146471) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-[formyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[formyl(propan-2-yl)amino]butanoic acid
PubChem CID61146471
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-[formyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(C=O)CCCC(=O)O
InChIInChI=1S/C8H15NO3/c1-7(2)9(6-10)5-3-4-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyPCBCVNQZHMRVEZ-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Diethylamino)-4-oxobutanoic acid
CID 15205
3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
4-[(Methoxycarbonyl)(methyl)amino]butanoic acid
CID 18442970
4-(Methyl(propan-2-yl)amino)butanoic acid hydrochloride
CID 165675460
4-(Isopropyl(methyl)amino)butanoic acid
CID 21027685
4-[2,2,2-trifluoro-N-(propan-2-yl)acetamido]butanoic acid
CID 61000337
4-[(2,2-Difluoroacetyl)-propan-2-ylamino]butanoic acid
CID 103513179
3-[N,N-bis(methylethyl)carbamoyl]propanoic acid
CID 4074102
4-[Butan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 18724684
4-[Formyl(methyl)amino]butanoic acid
CID 19820848
4-(N-methylacetamido)butanoic acid
CID 19900399
4-[Bis(methylethyl)amino]butanoic acid
CID 19900411

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[formyl(propan-2-yl)amino]butanoic acid (CID 61146471) is 4-[formyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[formyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[formyl(propan-2-yl)amino]butanoic acid is CC(C)N(C=O)CCCC(=O)O.
What is the InChIKey of 4-[formyl(propan-2-yl)amino]butanoic acid?
The InChIKey is PCBCVNQZHMRVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(2)9(6-10)5-3-4-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-[formyl(propan-2-yl)amino]butanoic acid?
4-[formyl(propan-2-yl)amino]butanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 61146471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).