tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate

C16H30N2O5 — CID 71454071

IUPACtert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-10(2)12(13(20)22-15(3,4)5)18-11(19)9-17-14(21)23-16(6,7)8/h10,12H,9H2,1-8H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeySGFWYAXVPUOPKX-LBPRGKRZSA-N
MW330.43 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate (PubChem CID 71454071) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
PubChem CID71454071
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-10(2)12(13(20)22-15(3,4)5)18-11(19)9-17-14(21)23-16(6,7)8/h10,12H,9H2,1-8H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeySGFWYAXVPUOPKX-LBPRGKRZSA-N
XLogP1.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

AV zwitterion
CID 6992383
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
CID 7014901
Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
tert-butyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 75381012
tert-butyl (2S)-2-[(2S)-2-aminopropanamido]propanoate hydrochloride
CID 15600049
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 14135489
L-Alanine, N-(N-acetyl-L-valyl)-methyl ester
CID 143301
tert-Butyloxycarbonyl-alanyl-aminoisobutyryl-alanyl methyl ester
CID 194429
tert-Butyloxycarbonyl-aminoisobutyryl-valyl-aminoisobutyryl-aminoisobutyryl-valyl-valyl-valyl-aminoisobutyryl-valyl-aminoisobutyryl methyl ester
CID 194732
N-(tert-Butoxycarbonyl)-L-valine methyl ester
CID 11031717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate (CID 71454071) is tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate is CC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The InChIKey is SGFWYAXVPUOPKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-10(2)12(13(20)22-15(3,4)5)18-11(19)9-17-14(21)23-16(6,7)8/h10,12H,9H2,1-8H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate has a molecular weight of 330.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate is sourced from PubChem (CID 71454071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).