(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H11NO5 — CID 69104308

IUPAC(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)CNC1=CC[C@@](O)(C(=O)O)C=C1
InChIInChI=1S/C9H11NO5/c11-7(12)5-10-6-1-3-9(15,4-2-6)8(13)14/h1-3,10,15H,4-5H2,(H,11,12)(H,13,14)/t9-/m1/s1
InChIKeyMGLHQYVDGYTFEO-SECBINFHSA-N
MW213.19 g/mol
LogP-0.68
Rot. Bonds4

About (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid

(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69104308) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69104308
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)CNC1=CC[C@@](O)(C(=O)O)C=C1
InChIInChI=1S/C9H11NO5/c11-7(12)5-10-6-1-3-9(15,4-2-6)8(13)14/h1-3,10,15H,4-5H2,(H,11,12)(H,13,14)/t9-/m1/s1
InChIKeyMGLHQYVDGYTFEO-SECBINFHSA-N
XLogP-0.68
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 69104308) is (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)CNC1=CC[C@@](O)(C(=O)O)C=C1.
What is the InChIKey of (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MGLHQYVDGYTFEO-SECBINFHSA-N. The full InChI is InChI=1S/C9H11NO5/c11-7(12)5-10-6-1-3-9(15,4-2-6)8(13)14/h1-3,10,15H,4-5H2,(H,11,12)(H,13,14)/t9-/m1/s1.
What are the key properties of (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69104308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).