4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid

C16H32N2O3 — CID 60834905

IUPAC4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCCCCCC(C)NC(=O)CN(CCCC(=O)O)C(C)C
InChIInChI=1S/C16H32N2O3/c1-5-6-7-9-14(4)17-15(19)12-18(13(2)3)11-8-10-16(20)21/h13-14H,5-12H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyQUNNSABBFPKPPB-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.65
Rot. Bonds12

About 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid

4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid (PubChem CID 60834905) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
PubChem CID60834905
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCCCCCC(C)NC(=O)CN(CCCC(=O)O)C(C)C
InChIInChI=1S/C16H32N2O3/c1-5-6-7-9-14(4)17-15(19)12-18(13(2)3)11-8-10-16(20)21/h13-14H,5-12H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyQUNNSABBFPKPPB-UHFFFAOYSA-N
XLogP2.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006561
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835046
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
N-heptan-2-yl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106614832
4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61181352
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
N-heptan-2-yldodecanamide
CID 3484810
N-octadecan-2-ylhexadecanamide
CID 87600664

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid (CID 60834905) is 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid is CCCCCC(C)NC(=O)CN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The InChIKey is QUNNSABBFPKPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-6-7-9-14(4)17-15(19)12-18(13(2)3)11-8-10-16(20)21/h13-14H,5-12H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60834905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).