(2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid

C17H25NO5S — CID 67732783

IUPAC(2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC=CC(=O)C1(S(=O)(=O)C(C)(C)C)C=CC=CC1C[C@H](N)C(=O)O
InChIInChI=1S/C17H25NO5S/c1-5-8-14(19)17(24(22,23)16(2,3)4)10-7-6-9-12(17)11-13(18)15(20)21/h5-10,12-13H,11,18H2,1-4H3,(H,20,21)/t12?,13-,17?/m0/s1
InChIKeyPGUGHPMRILJGNO-JZLYGMAVSA-N
MW355.46 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 67732783) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID67732783
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC=CC(=O)C1(S(=O)(=O)C(C)(C)C)C=CC=CC1C[C@H](N)C(=O)O
InChIInChI=1S/C17H25NO5S/c1-5-8-14(19)17(24(22,23)16(2,3)4)10-7-6-9-12(17)11-13(18)15(20)21/h5-10,12-13H,11,18H2,1-4H3,(H,20,21)/t12?,13-,17?/m0/s1
InChIKeyPGUGHPMRILJGNO-JZLYGMAVSA-N
XLogP1.63
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid (CID 67732783) is (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid is CC=CC(=O)C1(S(=O)(=O)C(C)(C)C)C=CC=CC1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is PGUGHPMRILJGNO-JZLYGMAVSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-5-8-14(19)17(24(22,23)16(2,3)4)10-7-6-9-12(17)11-13(18)15(20)21/h5-10,12-13H,11,18H2,1-4H3,(H,20,21)/t12?,13-,17?/m0/s1.
What are the key properties of (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6-but-2-enoyl-6-tert-butylsulfonylcyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 67732783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).