tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H31N3O7 — CID 160991671

IUPACtert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C8H16N2O3.C8H15NO4/c1-5(6(9)11)10-7(12)13-8(2,3)4;1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H2,9,11)(H,10,12);5H,1-4H3,(H,9,12)(H,10,11)/t2*5-/m00/s1
InChIKeyTUSCBDFKFGKYJF-ZLELNMGESA-N
MW377.44 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 160991671) has the molecular formula C16H31N3O7 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID160991671
Molecular FormulaC16H31N3O7
Molecular Weight377.44 g/mol
Exact Mass377.22
IUPAC Nametert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C8H16N2O3.C8H15NO4/c1-5(6(9)11)10-7(12)13-8(2,3)4;1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H2,9,11)(H,10,12);5H,1-4H3,(H,9,12)(H,10,11)/t2*5-/m00/s1
InChIKeyTUSCBDFKFGKYJF-ZLELNMGESA-N
XLogP1.37
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;pyridine
CID 175326422
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
CID 131853085
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;N,N',N'-trimethylethane-1,2-diamine
CID 21308808
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 160991671) is tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is TUSCBDFKFGKYJF-ZLELNMGESA-N. The full InChI is InChI=1S/C8H16N2O3.C8H15NO4/c1-5(6(9)11)10-7(12)13-8(2,3)4;1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H2,9,11)(H,10,12);5H,1-4H3,(H,9,12)(H,10,11)/t2*5-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 377.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 160991671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).