(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid

C16H30N2O6 — CID 54477683

IUPAC(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(N)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H30N2O6/c1-15(2,3)23-13(21)10(17)8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h10-11H,7-9,17H2,1-6H3,(H,18,22)(H,19,20)/t10?,11-/m0/s1
InChIKeyXMSWNHNIMRSERP-DTIOYNMSSA-N
MW346.42 g/mol
LogP1.80
Rot. Bonds7

About (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid

(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid (PubChem CID 54477683) has the molecular formula C16H30N2O6 and a molecular weight of 346.42 g/mol. Its IUPAC name is (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
PubChem CID54477683
Molecular FormulaC16H30N2O6
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Name(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(N)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H30N2O6/c1-15(2,3)23-13(21)10(17)8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h10-11H,7-9,17H2,1-6H3,(H,18,22)(H,19,20)/t10?,11-/m0/s1
InChIKeyXMSWNHNIMRSERP-DTIOYNMSSA-N
XLogP1.80
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
The IUPAC name of (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid (CID 54477683) is (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
The canonical SMILES for (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCC(N)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
The InChIKey is XMSWNHNIMRSERP-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H30N2O6/c1-15(2,3)23-13(21)10(17)8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h10-11H,7-9,17H2,1-6H3,(H,18,22)(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid?
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid has a molecular weight of 346.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 54477683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).