methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C16H24N2O4 — CID 59448709

IUPACmethyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(CN)(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O4/c1-15(2,3)22-14(20)18-16(11-17,13(19)21-4)10-12-8-6-5-7-9-12/h5-9H,10-11,17H2,1-4H3,(H,18,20)
InChIKeyWZOQYSAMRBMXLY-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 59448709) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID59448709
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(CN)(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O4/c1-15(2,3)22-14(20)18-16(11-17,13(19)21-4)10-12-8-6-5-7-9-12/h5-9H,10-11,17H2,1-4H3,(H,18,20)
InChIKeyWZOQYSAMRBMXLY-UHFFFAOYSA-N
XLogP1.62
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
CID 87172993
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
CID 67320592
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 59448709) is methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)C(CN)(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is WZOQYSAMRBMXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-15(2,3)22-14(20)18-16(11-17,13(19)21-4)10-12-8-6-5-7-9-12/h5-9H,10-11,17H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 308.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 59448709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).