(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid

C11H16FNO6 — CID 90868325

IUPAC(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=C(F)C(=O)O)CC(=O)O
InChIInChI=1S/C11H16FNO6/c1-11(2,3)19-10(18)13-6(5-8(14)15)4-7(12)9(16)17/h4,6H,5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyLDAPHDXVQZCVDT-ZCFIWIBFSA-N
MW277.25 g/mol
LogP1.29
Rot. Bonds5

About (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid

(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid (PubChem CID 90868325) has the molecular formula C11H16FNO6 and a molecular weight of 277.25 g/mol. Its IUPAC name is (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid.

Molecular Properties

Compound Name(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
PubChem CID90868325
Molecular FormulaC11H16FNO6
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=C(F)C(=O)O)CC(=O)O
InChIInChI=1S/C11H16FNO6/c1-11(2,3)19-10(18)13-6(5-8(14)15)4-7(12)9(16)17/h4,6H,5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyLDAPHDXVQZCVDT-ZCFIWIBFSA-N
XLogP1.29
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 14411434
(Z)-(S)-5-[(tert-Butoxycarbonyl)amino]-2-(3-fluoropropyl)hex-2-enedioic acid
CID 86678433
(E)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 88414238
(E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
CID 89438752
(Z)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 89542173
2-Fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 123419946
2-(3-Fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
CID 123827269
(5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
CID 123907435
(E,4S)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 169751236
6,6,6-Trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 173339424
(e)-Ethyl 4-(t-butoxycarbonylamino)-6-methylhept-2-enoic acid
CID 129825510
(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 23237079

Frequently Asked Questions

What is the IUPAC name of (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The IUPAC name of (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid (CID 90868325) is (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid.
What is the SMILES notation for (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The canonical SMILES for (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid is CC(C)(C)OC(=O)N[C@H](C=C(F)C(=O)O)CC(=O)O.
What is the InChIKey of (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The InChIKey is LDAPHDXVQZCVDT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H16FNO6/c1-11(2,3)19-10(18)13-6(5-8(14)15)4-7(12)9(16)17/h4,6H,5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid has a molecular weight of 277.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid is sourced from PubChem (CID 90868325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).