tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate

C15H20BrNO4 — CID 140830788

IUPACtert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](CBr)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-13(18)12(9-16)17-14(19)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyGTYIAJWILOXMIK-GFCCVEGCSA-N
MW358.23 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 140830788) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID140830788
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nametert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](CBr)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-13(18)12(9-16)17-14(19)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyGTYIAJWILOXMIK-GFCCVEGCSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate (CID 140830788) is tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@@H](CBr)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GTYIAJWILOXMIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-13(18)12(9-16)17-14(19)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 358.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 140830788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).