tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate

C14H27NO4 — CID 115539558

IUPACtert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
SMILESCC(C)COC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H27NO4/c1-9(2)8-18-13(17)15-11(10(3)4)12(16)19-14(5,6)7/h9-11H,8H2,1-7H3,(H,15,17)/t11-/m0/s1
InChIKeyPIDMQPWTHZETIT-NSHDSACASA-N
MW273.37 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate

tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate (PubChem CID 115539558) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
PubChem CID115539558
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
SMILESCC(C)COC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H27NO4/c1-9(2)8-18-13(17)15-11(10(3)4)12(16)19-14(5,6)7/h9-11H,8H2,1-7H3,(H,15,17)/t11-/m0/s1
InChIKeyPIDMQPWTHZETIT-NSHDSACASA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
tert-butyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 113331477
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 45380246

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate (CID 115539558) is tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate is CC(C)COC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
The InChIKey is PIDMQPWTHZETIT-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO4/c1-9(2)8-18-13(17)15-11(10(3)4)12(16)19-14(5,6)7/h9-11H,8H2,1-7H3,(H,15,17)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate has a molecular weight of 273.37 g/mol, XLogP of 2.73, 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-methyl-2-(2-methylpropoxycarbonylamino)butanoate is sourced from PubChem (CID 115539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).