(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid

C13H17F3N2O7 — CID 24796864

IUPAC(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=CC(=C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O5.C2HF3O2/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16;3-2(4,5)1(6)7/h3,7,9H,1-2,4-5,12H2,(H,13,14)(H,15,16)(H,17,18);(H,6,7)/t7-,9-;/m0./s1
InChIKeyVSNIOTUMOANFJZ-KUSKTZOESA-N
MW370.28 g/mol
LogP0.12
Rot. Bonds8

About (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 24796864) has the molecular formula C13H17F3N2O7 and a molecular weight of 370.28 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID24796864
Molecular FormulaC13H17F3N2O7
Molecular Weight370.28 g/mol
Exact Mass370.10
IUPAC Name(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=CC(=C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O5.C2HF3O2/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16;3-2(4,5)1(6)7/h3,7,9H,1-2,4-5,12H2,(H,13,14)(H,15,16)(H,17,18);(H,6,7)/t7-,9-;/m0./s1
InChIKeyVSNIOTUMOANFJZ-KUSKTZOESA-N
XLogP0.12
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid (CID 24796864) is (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid is C=CC(=C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VSNIOTUMOANFJZ-KUSKTZOESA-N. The full InChI is InChI=1S/C11H16N2O5.C2HF3O2/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16;3-2(4,5)1(6)7/h3,7,9H,1-2,4-5,12H2,(H,13,14)(H,15,16)(H,17,18);(H,6,7)/t7-,9-;/m0./s1.
What are the key properties of (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 370.28 g/mol, XLogP of 0.12, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepent-4-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24796864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).