methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate

C13H17NO4 — CID 14027268

IUPACmethyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-9(12(15)17-2)11(14-13(16)18-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t9-,11-/m1/s1
InChIKeyBYQBEGZQQCTMFD-MWLCHTKSSA-N
MW251.28 g/mol
LogP1.89
Rot. Bonds4

About methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate

methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate (PubChem CID 14027268) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
PubChem CID14027268
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-9(12(15)17-2)11(14-13(16)18-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t9-,11-/m1/s1
InChIKeyBYQBEGZQQCTMFD-MWLCHTKSSA-N
XLogP1.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 119818557
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
methyl 2-methyl-3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119343555
methyl 3-(methoxycarbonylamino)-4-methyl-2-phenylpentanoate
CID 13248569
(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate
CID 161215544
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate (CID 14027268) is methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate is COC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
The InChIKey is BYQBEGZQQCTMFD-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)17-2)11(14-13(16)18-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t9-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate?
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 14027268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).