methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C12H22N2O5 — CID 14018924

IUPACmethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8+/m1/s1
InChIKeyKRWPOGQDZNCNLK-SFYZADRCSA-N
MW274.32 g/mol
LogP0.58
Rot. Bonds4

About methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 14018924) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID14018924
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8+/m1/s1
InChIKeyKRWPOGQDZNCNLK-SFYZADRCSA-N
XLogP0.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
2-(2-{[(Tert-butoxy)carbonyl]amino}acetamido)acetic acid
CID 333466
Carbamic acid, [2-[(cyanomethyl)amino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (s)-
CID 15283376
Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
Boc-Ala-NH2
CID 7015295
methyl (2R)-2-(((tert-butoxy)carbonyl)amino)-3-iodopropanoate
CID 10903591
(S)-Methyl 2-Boc-amino-3-iodopropionate
CID 11416215
N-(((2-Methyl-2-propanyl)oxy)carbonyl)-L-alanyl-L-alaninamide
CID 5497045
tert-Butyl (1-amino-1-oxopropan-2-yl)carbamate
CID 545702
N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
CID 6992569

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 14018924) is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is KRWPOGQDZNCNLK-SFYZADRCSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 274.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 14018924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).