tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate

C16H29NO6 — CID 11739040

IUPACtert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
SMILESCC(C)(C)OC(=O)CCC(=O)[C@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-15(2,3)22-13(20)8-7-12(19)11(9-10-18)17-14(21)23-16(4,5)6/h11,18H,7-10H2,1-6H3,(H,17,21)/t11-/m0/s1
InChIKeyVVAZQSNQQVDGOQ-NSHDSACASA-N
MW331.41 g/mol
LogP1.95
Rot. Bonds7

About tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate

tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate (PubChem CID 11739040) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
PubChem CID11739040
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nametert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
SMILESCC(C)(C)OC(=O)CCC(=O)[C@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-15(2,3)22-13(20)8-7-12(19)11(9-10-18)17-14(21)23-16(4,5)6/h11,18H,7-10H2,1-6H3,(H,17,21)/t11-/m0/s1
InChIKeyVVAZQSNQQVDGOQ-NSHDSACASA-N
XLogP1.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate with MolForge

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate
CID 159371821
tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
CID 167647980
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11313733
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
The IUPAC name of tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate (CID 11739040) is tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate.
What is the SMILES notation for tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
The canonical SMILES for tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate is CC(C)(C)OC(=O)CCC(=O)[C@H](CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
The InChIKey is VVAZQSNQQVDGOQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H29NO6/c1-15(2,3)22-13(20)8-7-12(19)11(9-10-18)17-14(21)23-16(4,5)6/h11,18H,7-10H2,1-6H3,(H,17,21)/t11-/m0/s1.
What are the key properties of tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?
tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate has a molecular weight of 331.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate is sourced from PubChem (CID 11739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).