4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid

C13H24N2O3 — CID 65289751

IUPAC4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid
SMILESC=CCNC(=O)C(C)NCCC(C)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-8-15-13(18)11(3)14-9-7-10(2)5-6-12(16)17/h4,10-11,14H,1,5-9H2,2-3H3,(H,15,18)(H,16,17)
InChIKeyVBUTWOGOVAFYJS-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.16
Rot. Bonds10

About 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid

4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid (PubChem CID 65289751) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid
PubChem CID65289751
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid
SMILESC=CCNC(=O)C(C)NCCC(C)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-8-15-13(18)11(3)14-9-7-10(2)5-6-12(16)17/h4,10-11,14H,1,5-9H2,2-3H3,(H,15,18)(H,16,17)
InChIKeyVBUTWOGOVAFYJS-UHFFFAOYSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Stravidin
CID 30778
Isoleucyllysine
CID 14299177
Leucyllysine
CID 14299197
Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-L-isoleucyl-
CID 3086434
L-Isoleucyl-L-lysine
CID 44298547
N(1)Gly(allyl)-D-Val-OH.H-Aad(1)-OH
CID 14136489
Stravidin S5
CID 156582755
Leucyl-lysine
CID 9816627
(3S)-3-[(2-amino-3-methylbutanamido)methyl]-5-methylhexanoic acid
CID 65493705
5-((1-Carbamoyl-2-methylpropyl)carbamoyl)pentanoic acid
CID 106344058
Acetylleucine lysine
CID 134687092
(2S)-6-amino-2-[[(2S)-2-amino-3-methylpentanoyl]amino]hexanoic acid
CID 16122520

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid (CID 65289751) is 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid is C=CCNC(=O)C(C)NCCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid?
The InChIKey is VBUTWOGOVAFYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-8-15-13(18)11(3)14-9-7-10(2)5-6-12(16)17/h4,10-11,14H,1,5-9H2,2-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid?
4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 65289751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).