2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid

C36H62N2O7 — CID 122555771

IUPAC2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC[C@H](N)C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.NCC(=O)O
InChIInChI=1S/C34H57NO5.C2H5NO2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-34(8)21-19-28-27(7)31(25(5)26(6)32(28)40-34)39-30(36)18-17-29(35)33(37)38;3-1-2(4)5/h22-24,29H,9-21,35H2,1-8H3,(H,37,38);1,3H2,(H,4,5)/t23?,24?,29-,34?;/m0./s1
InChIKeyFEBRQNSKBVXGHJ-WMNHPKJZSA-N
MW634.90 g/mol
LogP7.26
Rot. Bonds18

About 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid

2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (PubChem CID 122555771) has the molecular formula C36H62N2O7 and a molecular weight of 634.90 g/mol. Its IUPAC name is 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
PubChem CID122555771
Molecular FormulaC36H62N2O7
Molecular Weight634.90 g/mol
Exact Mass634.46
IUPAC Name2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC[C@H](N)C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.NCC(=O)O
InChIInChI=1S/C34H57NO5.C2H5NO2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-34(8)21-19-28-27(7)31(25(5)26(6)32(28)40-34)39-30(36)18-17-29(35)33(37)38;3-1-2(4)5/h22-24,29H,9-21,35H2,1-8H3,(H,37,38);1,3H2,(H,4,5)/t23?,24?,29-,34?;/m0./s1
InChIKeyFEBRQNSKBVXGHJ-WMNHPKJZSA-N
XLogP7.26
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The IUPAC name of 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (CID 122555771) is 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.
What is the SMILES notation for 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The canonical SMILES for 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is Cc1c(C)c2c(c(C)c1OC(=O)CC[C@H](N)C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The InChIKey is FEBRQNSKBVXGHJ-WMNHPKJZSA-N. The full InChI is InChI=1S/C34H57NO5.C2H5NO2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-34(8)21-19-28-27(7)31(25(5)26(6)32(28)40-34)39-30(36)18-17-29(35)33(37)38;3-1-2(4)5/h22-24,29H,9-21,35H2,1-8H3,(H,37,38);1,3H2,(H,4,5)/t23?,24?,29-,34?;/m0./s1.
What are the key properties of 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid has a molecular weight of 634.90 g/mol, XLogP of 7.26, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is sourced from PubChem (CID 122555771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).