octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate

C31H53N3O5 — CID 174317039

IUPACoctadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C(=O)CN)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-30(37)25-34(29(36)24-32)31(38)28(33)23-26-18-20-27(35)21-19-26/h18-21,28,35H,2-17,22-25,32-33H2,1H3/t28-/m0/s1
InChIKeyTWIORSJWHIUOOP-NDEPHWFRSA-N
MW547.78 g/mol
LogP5.38
Rot. Bonds23

About octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate

octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate (PubChem CID 174317039) has the molecular formula C31H53N3O5 and a molecular weight of 547.78 g/mol. Its IUPAC name is octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate
PubChem CID174317039
Molecular FormulaC31H53N3O5
Molecular Weight547.78 g/mol
Exact Mass547.40
IUPAC Nameoctadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C(=O)CN)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-30(37)25-34(29(36)24-32)31(38)28(33)23-26-18-20-27(35)21-19-26/h18-21,28,35H,2-17,22-25,32-33H2,1H3/t28-/m0/s1
InChIKeyTWIORSJWHIUOOP-NDEPHWFRSA-N
XLogP5.38
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-butyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104904581
(2S)-2-amino-N-butyl-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 61165075
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 174613463
(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide
CID 174387230
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
octadecyl 3-(4-hydroxyphenyl)heptanoate
CID 174400127
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate?
The IUPAC name of octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate (CID 174317039) is octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate.
What is the SMILES notation for octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate?
The canonical SMILES for octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN(C(=O)CN)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate?
The InChIKey is TWIORSJWHIUOOP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-30(37)25-34(29(36)24-32)31(38)28(33)23-26-18-20-27(35)21-19-26/h18-21,28,35H,2-17,22-25,32-33H2,1H3/t28-/m0/s1.
What are the key properties of octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate?
octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate has a molecular weight of 547.78 g/mol, XLogP of 5.38, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate is sourced from PubChem (CID 174317039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).