tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate

C16H30N2O4 — CID 58786092

IUPACtert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C16H30N2O4/c1-9(2)12(17-11(5)19)14(20)18-13(10(3)4)15(21)22-16(6,7)8/h9-10,12-13H,1-8H3,(H,17,19)(H,18,20)/t12-,13-/m0/s1
InChIKeyULZSNFUPTIJTPQ-STQMWFEESA-N
MW314.43 g/mol
LogP1.63
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 58786092) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID58786092
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C16H30N2O4/c1-9(2)12(17-11(5)19)14(20)18-13(10(3)4)15(21)22-16(6,7)8/h9-10,12-13H,1-8H3,(H,17,19)(H,18,20)/t12-,13-/m0/s1
InChIKeyULZSNFUPTIJTPQ-STQMWFEESA-N
XLogP1.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
(4S)-4-amino-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 131713273
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
(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)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
tert-butyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 113331477
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate (CID 58786092) is tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate is CC(=O)N[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is ULZSNFUPTIJTPQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N2O4/c1-9(2)12(17-11(5)19)14(20)18-13(10(3)4)15(21)22-16(6,7)8/h9-10,12-13H,1-8H3,(H,17,19)(H,18,20)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 314.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 58786092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).