methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C16H22FNO4 — CID 11174387

IUPACmethyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(F)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-12(11-9-7-6-8-10-11)16(4,17)13(19)21-5/h6-10,12H,1-5H3,(H,18,20)/t12-,16-/m1/s1
InChIKeyPWNKNRPSUOKNKE-MLGOLLRUSA-N
MW311.35 g/mol
LogP3.15
Rot. Bonds4

About methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 11174387) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID11174387
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Namemethyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(F)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-12(11-9-7-6-8-10-11)16(4,17)13(19)21-5/h6-10,12H,1-5H3,(H,18,20)/t12-,16-/m1/s1
InChIKeyPWNKNRPSUOKNKE-MLGOLLRUSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate 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

(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
2-(4-((((Tert-butoxy)carbonyl)amino)methyl)phenyl)acetic acid
CID 2755983
Boc-L-phenylalanine methyl ester
CID 9882138
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
Prop-2-enyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 16758998
Prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
CID 16759051

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 11174387) is methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)[C@](C)(F)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is PWNKNRPSUOKNKE-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-12(11-9-7-6-8-10-11)16(4,17)13(19)21-5/h6-10,12H,1-5H3,(H,18,20)/t12-,16-/m1/s1.
What are the key properties of methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 311.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11174387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).