(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid

C6H8FNO6 — CID 157304153

IUPAC(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
SMILESN[C@@H](CC(F)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C6H8FNO6/c7-6(4(11)12,5(13)14)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-/m0/s1
InChIKeyBCGDFMBREDNTCI-REOHCLBHSA-N
MW209.13 g/mol
LogP-1.33
Rot. Bonds5

About (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid

(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid (PubChem CID 157304153) has the molecular formula C6H8FNO6 and a molecular weight of 209.13 g/mol. Its IUPAC name is (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
PubChem CID157304153
Molecular FormulaC6H8FNO6
Molecular Weight209.13 g/mol
Exact Mass209.03
IUPAC Name(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
SMILESN[C@@H](CC(F)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C6H8FNO6/c7-6(4(11)12,5(13)14)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-/m0/s1
InChIKeyBCGDFMBREDNTCI-REOHCLBHSA-N
XLogP-1.33
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2S,4R-4-Methylglutamate
CID 95883
gamma-Carboxyglutamic acid
CID 104625
4-Fluoroglutamic acid
CID 102871
(4R)-4-Methyl-D-glutamic acid
CID 2733522
(2S,4S)-4-Methylglutamic acid
CID 3246152
D-Glutamic acid, 4-methyl-, (4S)-
CID 10012187
(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid
CID 24905651
DL-threo-4-Fluoroglutamic acid
CID 7005045
(2S,4R)-2-amino-4-fluoropentanedioic acid
CID 7005049
4-Methylglutamic acid
CID 5365
Bay-85-8050
CID 24786230
AC1Ocxlx
CID 7005047

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
The IUPAC name of (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid (CID 157304153) is (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid.
What is the SMILES notation for (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
The canonical SMILES for (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid is N[C@@H](CC(F)(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
The InChIKey is BCGDFMBREDNTCI-REOHCLBHSA-N. The full InChI is InChI=1S/C6H8FNO6/c7-6(4(11)12,5(13)14)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-/m0/s1.
What are the key properties of (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid has a molecular weight of 209.13 g/mol, XLogP of -1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 157304153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).