6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid

C16H28N2O3 — CID 65289379

IUPAC6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid
SMILESC=CCN(CC=C)C(=O)CNC(C)CCCC(C)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-5-10-18(11-6-2)15(19)12-17-14(4)9-7-8-13(3)16(20)21/h5-6,13-14,17H,1-2,7-12H2,3-4H3,(H,20,21)
InChIKeyNLXPVPANGYBMMV-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.06
Rot. Bonds12

About 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid

6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid (PubChem CID 65289379) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid
PubChem CID65289379
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid
SMILESC=CCN(CC=C)C(=O)CNC(C)CCCC(C)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-5-10-18(11-6-2)15(19)12-17-14(4)9-7-8-13(3)16(20)21/h5-6,13-14,17H,1-2,7-12H2,3-4H3,(H,20,21)
InChIKeyNLXPVPANGYBMMV-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid
CID 58651850
2-[2-[2-(2-Methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid
CID 58669431
2-Ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid
CID 58731090
(3R)-3-[[(2S)-3-methyl-1-[methyl(pent-4-enyl)amino]-1-oxobutan-2-yl]carbamoyl]oct-7-enoic acid
CID 88230975
3-[[(2S)-3-methyl-1-[methyl(pent-4-enyl)amino]-1-oxobutan-2-yl]carbamoyl]oct-7-enoic acid
CID 88231115
(3R)-3-[[(2S)-1-[hex-5-enyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]oct-7-enoic acid
CID 88232246
(3R)-3-[[(2S)-4-methyl-1-[methyl(pent-4-enyl)amino]-1-oxopentan-2-yl]carbamoyl]oct-7-enoic acid
CID 88232256
(3R)-3-[[(2S)-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
CID 88232467
(3R)-3-[[(2S)-1-[methyl(pent-4-enyl)amino]-1-oxohexan-2-yl]carbamoyl]oct-7-enoic acid
CID 88232525
(3R)-3-[[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(propan-2-yl)amino]butan-2-yl]carbamoyl]oct-7-enoic acid
CID 88232936
3-[[(2S)-1-[hex-5-enyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]oct-7-enoic acid
CID 88233271
(2S)-2,6-diamino-7-oxo-7-(prop-2-enylamino)heptanoic acid
CID 88396179

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid?
The IUPAC name of 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid (CID 65289379) is 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid is C=CCN(CC=C)C(=O)CNC(C)CCCC(C)C(=O)O.
What is the InChIKey of 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid?
The InChIKey is NLXPVPANGYBMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-10-18(11-6-2)15(19)12-17-14(4)9-7-8-13(3)16(20)21/h5-6,13-14,17H,1-2,7-12H2,3-4H3,(H,20,21).
What are the key properties of 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid?
6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 65289379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).