3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

C16H32N2O3 — CID 62852413

IUPAC3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(=O)NC(C)CCCC(C)C)CC(C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-6-18(10-13(4)16(20)21)11-15(19)17-14(5)9-7-8-12(2)3/h12-14H,6-11H2,1-5H3,(H,17,19)(H,20,21)
InChIKeyBOUAZXXUSYLBBL-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.36
Rot. Bonds11

About 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 62852413) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID62852413
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(=O)NC(C)CCCC(C)C)CC(C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-6-18(10-13(4)16(20)21)11-15(19)17-14(5)9-7-8-12(2)3/h12-14H,6-11H2,1-5H3,(H,17,19)(H,20,21)
InChIKeyBOUAZXXUSYLBBL-UHFFFAOYSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 54900250
3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55122915
3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615
2-[1-hydroxypropan-2-yl(methyl)amino]-N-(6-methylheptan-2-yl)acetamide
CID 112548702
3-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 60986904
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65290123
N-(6-methylheptan-2-yl)butanamide
CID 60644759
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
N-[5-(diethylamino)pentan-2-yl]propanamide
CID 60707685
3-[ethyl-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55123061

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (CID 62852413) is 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is CCN(CC(=O)NC(C)CCCC(C)C)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is BOUAZXXUSYLBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-6-18(10-13(4)16(20)21)11-15(19)17-14(5)9-7-8-12(2)3/h12-14H,6-11H2,1-5H3,(H,17,19)(H,20,21).
What are the key properties of 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62852413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).