(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid

C11H14N2O4 — CID 25418979

IUPAC(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
SMILESN[C@H](C[C@@H](Cc1ccncc1)C(=O)O)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-9(11(16)17)6-8(10(14)15)5-7-1-3-13-4-2-7/h1-4,8-9H,5-6,12H2,(H,14,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyRJUNCMAQAGYVHI-RKDXNWHRSA-N
MW238.24 g/mol
LogP0.13
Rot. Bonds6

About (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid

(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid (PubChem CID 25418979) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid.

Molecular Properties

Compound Name(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
PubChem CID25418979
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
SMILESN[C@H](C[C@@H](Cc1ccncc1)C(=O)O)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-9(11(16)17)6-8(10(14)15)5-7-1-3-13-4-2-7/h1-4,8-9H,5-6,12H2,(H,14,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyRJUNCMAQAGYVHI-RKDXNWHRSA-N
XLogP0.13
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 67898823
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
(3S)-3-amino-2-oxo-4-pyridin-4-ylbutanoic acid
CID 169109798
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
CID 146352515
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
CID 70941230
S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
CID 167273372
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid?
The IUPAC name of (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid (CID 25418979) is (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid.
What is the SMILES notation for (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid?
The canonical SMILES for (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid is N[C@H](C[C@@H](Cc1ccncc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid?
The InChIKey is RJUNCMAQAGYVHI-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-9(11(16)17)6-8(10(14)15)5-7-1-3-13-4-2-7/h1-4,8-9H,5-6,12H2,(H,14,15)(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid?
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid has a molecular weight of 238.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid is sourced from PubChem (CID 25418979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).