4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid

C16H27N3O3 — CID 10357987

IUPAC4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
SMILESCNC(C(=O)NC(CCC1C=CC(N)C=C1)C(=O)O)C(C)C
InChIInChI=1S/C16H27N3O3/c1-10(2)14(18-3)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14,18H,6,9,17H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyHVMXRHIFEALNRH-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.65
Rot. Bonds8

About 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid

4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid (PubChem CID 10357987) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
PubChem CID10357987
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
SMILESCNC(C(=O)NC(CCC1C=CC(N)C=C1)C(=O)O)C(C)C
InChIInChI=1S/C16H27N3O3/c1-10(2)14(18-3)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14,18H,6,9,17H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyHVMXRHIFEALNRH-UHFFFAOYSA-N
XLogP0.65
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid with MolForge

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Related Compounds

N-oleoyl leucine
CID 52922067
Stravidin
CID 30778
N-Arachidonoyl leucine
CID 52922066
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-valyl-, trans-
CID 3086432
Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-L-isoleucyl-
CID 3086434
(2R)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 135240011
N-arachidonoyl isoleucine
CID 52922064
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-isoleucyl-, trans-
CID 3086431
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-isoleucyl-N-methyl-, trans-
CID 3086433
N-arachidonoylleucinate
CID 123132019
N(1)Gly(allyl)-D-Val-OH.H-Aad(1)-OH
CID 14136489
N6-goshuyoyl lysine
CID 171120640

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
The IUPAC name of 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid (CID 10357987) is 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid is CNC(C(=O)NC(CCC1C=CC(N)C=C1)C(=O)O)C(C)C.
What is the InChIKey of 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
The InChIKey is HVMXRHIFEALNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-10(2)14(18-3)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14,18H,6,9,17H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid has a molecular weight of 309.41 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 10357987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).