2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid

C28H55N3O7 — CID 175400230

IUPAC2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O.NCC(=O)O
InChIInChI=1S/C20H37NO3.C6H13NO2.C2H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;1-4(2)3-5(7)6(8)9;3-1-2(4)5/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24);4-5H,3,7H2,1-2H3,(H,8,9);1,3H2,(H,4,5)/b10-9-;;
InChIKeyJPAVUJHIIUYOSS-XXAVUKJNSA-N
MW545.76 g/mol
LogP4.70
Rot. Bonds21

About 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid

2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid (PubChem CID 175400230) has the molecular formula C28H55N3O7 and a molecular weight of 545.76 g/mol. Its IUPAC name is 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid
PubChem CID175400230
Molecular FormulaC28H55N3O7
Molecular Weight545.76 g/mol
Exact Mass545.40
IUPAC Name2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O.NCC(=O)O
InChIInChI=1S/C20H37NO3.C6H13NO2.C2H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;1-4(2)3-5(7)6(8)9;3-1-2(4)5/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24);4-5H,3,7H2,1-2H3,(H,8,9);1,3H2,(H,4,5)/b10-9-;;
InChIKeyJPAVUJHIIUYOSS-XXAVUKJNSA-N
XLogP4.70
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
(Z)-N-(aminomethyl)docos-13-enamide
CID 139970959
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
1-[bis(1-hydroxyethyl)amino]ethanol;2-(tetradecanoylamino)acetic acid
CID 87532133
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491
2-[[(E)-non-5-enoyl]amino]acetic acid
CID 131802989
(Z)-N-(3-methylbutyl)docos-13-enamide
CID 170129980

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid (CID 175400230) is 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid is CC(C)CC(N)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
The InChIKey is JPAVUJHIIUYOSS-XXAVUKJNSA-N. The full InChI is InChI=1S/C20H37NO3.C6H13NO2.C2H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;1-4(2)3-5(7)6(8)9;3-1-2(4)5/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24);4-5H,3,7H2,1-2H3,(H,8,9);1,3H2,(H,4,5)/b10-9-;;.
What are the key properties of 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid has a molecular weight of 545.76 g/mol, XLogP of 4.70, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 175400230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).