(2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid

C13H17NO5 — CID 24905652

IUPAC(2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid
SMILESN[C@@H](C[C@@H](COCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H17NO5/c14-11(13(17)18)6-10(12(15)16)8-19-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyDYMLROZAJAINNE-QWRGUYRKSA-N
MW267.28 g/mol
LogP0.71
Rot. Bonds8

About (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid

(2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid (PubChem CID 24905652) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid
PubChem CID24905652
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid
SMILESN[C@@H](C[C@@H](COCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H17NO5/c14-11(13(17)18)6-10(12(15)16)8-19-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyDYMLROZAJAINNE-QWRGUYRKSA-N
XLogP0.71
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid?
The IUPAC name of (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid (CID 24905652) is (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid?
The canonical SMILES for (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid is N[C@@H](C[C@@H](COCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid?
The InChIKey is DYMLROZAJAINNE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO5/c14-11(13(17)18)6-10(12(15)16)8-19-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid?
(2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid has a molecular weight of 267.28 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-(phenylmethoxymethyl)pentanedioic acid is sourced from PubChem (CID 24905652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).