(2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid

C12H19F2NO4 — CID 130415189

IUPAC(2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid
SMILESC=C[C@@H](C(=O)O)N(CC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-6-8(9(16)17)15(7-12(5,13)14)10(18)19-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,16,17)/t8-/m0/s1
InChIKeyZOARQMNBZBRIGP-QMMMGPOBSA-N
MW279.28 g/mol
LogP2.52
Rot. Bonds5

About (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid

(2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid (PubChem CID 130415189) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid.

Molecular Properties

Compound Name(2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid
PubChem CID130415189
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid
SMILESC=C[C@@H](C(=O)O)N(CC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-6-8(9(16)17)15(7-12(5,13)14)10(18)19-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,16,17)/t8-/m0/s1
InChIKeyZOARQMNBZBRIGP-QMMMGPOBSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 3504483
1-[(tert-butoxy)carbonyl]-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 67386522
1-((Tert-butoxy)carbonyl)-1,2,5,6-tetrahydropyridine-2-carboxylic acid
CID 138991303
(S)-1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 688391
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 90157906
Methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(trifluoromethyl)prop-2-enyl]amino]pent-4-enoate
CID 16088613
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 177669166
N-Boc-3,4-dehydro-D-proline
CID 688392
N-Boc-N-allyl-DL-alanine
CID 14209636
N-Boc-N-allyl-D-alanine
CID 14209637
N-Boc-N-allyl-L-alanine
CID 22839156
(S)-1-(tert-butoxycarbonyl)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 58451518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid?
The IUPAC name of (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid (CID 130415189) is (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid.
What is the SMILES notation for (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid?
The canonical SMILES for (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid is C=C[C@@H](C(=O)O)N(CC(C)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid?
The InChIKey is ZOARQMNBZBRIGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-6-8(9(16)17)15(7-12(5,13)14)10(18)19-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid?
(2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,2-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enoic acid is sourced from PubChem (CID 130415189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).