methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

C14H26N2O6 — CID 10543581

IUPACmethyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O6/c1-8(2)10(16-13(20)22-14(3,4)5)11(18)15-9(7-17)12(19)21-6/h8-10,17H,7H2,1-6H3,(H,15,18)(H,16,20)/t9-,10-/m0/s1
InChIKeyTXPJXPWKIGQZQM-UWVGGRQHSA-N
MW318.37 g/mol
LogP0.19
Rot. Bonds6

About methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (PubChem CID 10543581) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
PubChem CID10543581
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O6/c1-8(2)10(16-13(20)22-14(3,4)5)11(18)15-9(7-17)12(19)21-6/h8-10,17H,7H2,1-6H3,(H,15,18)(H,16,20)/t9-,10-/m0/s1
InChIKeyTXPJXPWKIGQZQM-UWVGGRQHSA-N
XLogP0.19
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (CID 10543581) is methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The InChIKey is TXPJXPWKIGQZQM-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-8(2)10(16-13(20)22-14(3,4)5)11(18)15-9(7-17)12(19)21-6/h8-10,17H,7H2,1-6H3,(H,15,18)(H,16,20)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate has a molecular weight of 318.37 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 10543581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).