(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid

C15H21NO7 — CID 11099473

IUPAC(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
SMILESCOc1cc(CC(C[C@@H](N)C(=O)O)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO7/c1-21-11-5-8(6-12(22-2)13(11)23-3)4-9(14(17)18)7-10(16)15(19)20/h5-6,9-10H,4,7,16H2,1-3H3,(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyGVQFSKLQFIGHBO-QVDQXJPCSA-N
MW327.33 g/mol
LogP0.76
Rot. Bonds9

About (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid

(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid (PubChem CID 11099473) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
PubChem CID11099473
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
SMILESCOc1cc(CC(C[C@@H](N)C(=O)O)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO7/c1-21-11-5-8(6-12(22-2)13(11)23-3)4-9(14(17)18)7-10(16)15(19)20/h5-6,9-10H,4,7,16H2,1-3H3,(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyGVQFSKLQFIGHBO-QVDQXJPCSA-N
XLogP0.76
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(3,4,5-trimethoxyphenyl)propanamide
CID 116850909
3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
CID 170879558
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 142078023
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
(2S)-2-amino-3-(5,6-dimethoxy-3-pyridinyl)propanoic acid
CID 169025372
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid?
The IUPAC name of (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid (CID 11099473) is (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid.
What is the SMILES notation for (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid?
The canonical SMILES for (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid is COc1cc(CC(C[C@@H](N)C(=O)O)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid?
The InChIKey is GVQFSKLQFIGHBO-QVDQXJPCSA-N. The full InChI is InChI=1S/C15H21NO7/c1-21-11-5-8(6-12(22-2)13(11)23-3)4-9(14(17)18)7-10(16)15(19)20/h5-6,9-10H,4,7,16H2,1-3H3,(H,17,18)(H,19,20)/t9?,10-/m1/s1.
What are the key properties of (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid?
(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid has a molecular weight of 327.33 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid is sourced from PubChem (CID 11099473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).