methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C18H27N3O5 — CID 132581423

IUPACmethyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@](C)(N)N(Cc1ccccc1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-17(2,3)26-16(24)20-11-14(22)21(18(4,19)15(23)25-5)12-13-9-7-6-8-10-13/h6-10H,11-12,19H2,1-5H3,(H,20,24)/t18-/m0/s1
InChIKeyBIVOTIWNDFMXSU-SFHVURJKSA-N
MW365.43 g/mol
LogP1.39
Rot. Bonds6

About methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 132581423) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID132581423
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namemethyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@](C)(N)N(Cc1ccccc1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-17(2,3)26-16(24)20-11-14(22)21(18(4,19)15(23)25-5)12-13-9-7-6-8-10-13/h6-10H,11-12,19H2,1-5H3,(H,20,24)/t18-/m0/s1
InChIKeyBIVOTIWNDFMXSU-SFHVURJKSA-N
XLogP1.39
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 132581418
methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 102368678
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-[N-(dimethylcarbamoyl)anilino]-2-oxoethyl]carbamate
CID 69441199
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 132581423) is methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is COC(=O)[C@@](C)(N)N(Cc1ccccc1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is BIVOTIWNDFMXSU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-17(2,3)26-16(24)20-11-14(22)21(18(4,19)15(23)25-5)12-13-9-7-6-8-10-13/h6-10H,11-12,19H2,1-5H3,(H,20,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 365.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 132581423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).