methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate

C19H28N2O4 — CID 140891185

IUPACmethyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cccc(C[C@@H](N)C(=O)OC)c1
InChIInChI=1S/C19H28N2O4/c1-6-8-16(21-18(23)25-19(2,3)4)14-10-7-9-13(11-14)12-15(20)17(22)24-5/h6-7,9-11,15-16H,1,8,12,20H2,2-5H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyJARVXAPLZJRLGX-CVEARBPZSA-N
MW348.44 g/mol
LogP2.87
Rot. Bonds7

About methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate

methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate (PubChem CID 140891185) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
PubChem CID140891185
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namemethyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cccc(C[C@@H](N)C(=O)OC)c1
InChIInChI=1S/C19H28N2O4/c1-6-8-16(21-18(23)25-19(2,3)4)14-10-7-9-13(11-14)12-15(20)17(22)24-5/h6-7,9-11,15-16H,1,8,12,20H2,2-5H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyJARVXAPLZJRLGX-CVEARBPZSA-N
XLogP2.87
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
CID 126507683
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
methyl (2R,3S)-4-(3-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90878773
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate (CID 140891185) is methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cccc(C[C@@H](N)C(=O)OC)c1.
What is the InChIKey of methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate?
The InChIKey is JARVXAPLZJRLGX-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-6-8-16(21-18(23)25-19(2,3)4)14-10-7-9-13(11-14)12-15(20)17(22)24-5/h6-7,9-11,15-16H,1,8,12,20H2,2-5H3,(H,21,23)/t15-,16+/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate?
methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate has a molecular weight of 348.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate is sourced from PubChem (CID 140891185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).