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

C14H29ClN2O3 — CID 131713272

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-8(2)10(15)12(17)16-11(9(3)4)13(18)19-14(5,6)7;/h8-11H,15H2,1-7H3,(H,16,17);1H/t10-,11-;/m0./s1
InChIKeyWGVXHKMFOQWBOP-ACMTZBLWSA-N
MW308.85 g/mol
LogP1.87
Rot. Bonds5

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

tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride (PubChem CID 131713272) has the molecular formula C14H29ClN2O3 and a molecular weight of 308.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
PubChem CID131713272
Molecular FormulaC14H29ClN2O3
Molecular Weight308.85 g/mol
Exact Mass308.19
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-8(2)10(15)12(17)16-11(9(3)4)13(18)19-14(5,6)7;/h8-11H,15H2,1-7H3,(H,16,17);1H/t10-,11-;/m0./s1
InChIKeyWGVXHKMFOQWBOP-ACMTZBLWSA-N
XLogP1.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 45380246
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
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 (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride (CID 131713272) is tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.Cl.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride?
The InChIKey is WGVXHKMFOQWBOP-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H28N2O3.ClH/c1-8(2)10(15)12(17)16-11(9(3)4)13(18)19-14(5,6)7;/h8-11H,15H2,1-7H3,(H,16,17);1H/t10-,11-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride?
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 1.87, 5 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-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 131713272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).