methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

C14H26N2O5 — CID 13386188

IUPACmethyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O5/c1-8(2)10(12(18)20-7)16-11(17)9(3)15-13(19)21-14(4,5)6/h8-10H,1-7H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1
InChIKeyVCGUYWCNMHADDI-UWVGGRQHSA-N
MW302.37 g/mol
LogP1.21
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 13386188) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
PubChem CID13386188
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O5/c1-8(2)10(12(18)20-7)16-11(17)9(3)15-13(19)21-14(4,5)6/h8-10H,1-7H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1
InChIKeyVCGUYWCNMHADDI-UWVGGRQHSA-N
XLogP1.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
AV zwitterion
CID 6992383
Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
methyl N-acetylvalinate
CID 301593
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
N-(((2-Methyl-2-propanyl)oxy)carbonyl)-L-alanyl-L-alaninamide
CID 5497045
Methyl N-acetyl-L-valinate
CID 638154
N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
CID 6992569
CID 6997289
CID 6997289
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
CID 7014901
Ac-Ala-Val-Ome
CID 166176924

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 13386188) is methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The InChIKey is VCGUYWCNMHADDI-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-8(2)10(12(18)20-7)16-11(17)9(3)15-13(19)21-14(4,5)6/h8-10H,1-7H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 302.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 13386188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).