(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid

C12H21FN2O4 — CID 91292747

IUPAC(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC=C(F)CN)C(=O)O
InChIInChI=1S/C12H21FN2O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-4-5-8(13)7-14/h5,9H,4,6-7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyGKCUQCXJUCXHPM-VIFPVBQESA-N
MW276.31 g/mol
LogP1.56
Rot. Bonds6

About (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid

(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid (PubChem CID 91292747) has the molecular formula C12H21FN2O4 and a molecular weight of 276.31 g/mol. Its IUPAC name is (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid.

Molecular Properties

Compound Name(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid
PubChem CID91292747
Molecular FormulaC12H21FN2O4
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC=C(F)CN)C(=O)O
InChIInChI=1S/C12H21FN2O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-4-5-8(13)7-14/h5,9H,4,6-7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyGKCUQCXJUCXHPM-VIFPVBQESA-N
XLogP1.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid?
The IUPAC name of (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid (CID 91292747) is (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid.
What is the SMILES notation for (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid?
The canonical SMILES for (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid is CC(C)(C)OC(=O)N[C@@H](CCC=C(F)CN)C(=O)O.
What is the InChIKey of (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid?
The InChIKey is GKCUQCXJUCXHPM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21FN2O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-4-5-8(13)7-14/h5,9H,4,6-7,14H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid?
(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid has a molecular weight of 276.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid is sourced from PubChem (CID 91292747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).