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

C14H26N2O5 — CID 6999427

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

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

methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (PubChem CID 6999427) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
PubChem CID6999427
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Namemethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O5/c1-8(2)10(16-13(19)21-14(4,5)6)11(17)15-9(3)12(18)20-7/h8-10H,1-7H3,(H,15,17)(H,16,19)/t9-,10-/m0/s1
InChIKeyGNOSSFVOMTYCFF-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (CID 6999427) is methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The InChIKey is GNOSSFVOMTYCFF-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-8(2)10(16-13(19)21-14(4,5)6)11(17)15-9(3)12(18)20-7/h8-10H,1-7H3,(H,15,17)(H,16,19)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate 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)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 6999427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).