tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate

C13H27N3O4 — CID 58979688

IUPACtert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate
SMILESCNC(=O)C(O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-13(2,3)20-12(19)16-9(7-5-6-8-14)10(17)11(18)15-4/h9-10,17H,5-8,14H2,1-4H3,(H,15,18)(H,16,19)/t9-,10?/m0/s1
InChIKeyDFFDWCFQQMNPNS-RGURZIINSA-N
MW289.38 g/mol
LogP0.12
Rot. Bonds7

About tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate

tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate (PubChem CID 58979688) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate
PubChem CID58979688
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Nametert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate
SMILESCNC(=O)C(O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-13(2,3)20-12(19)16-9(7-5-6-8-14)10(17)11(18)15-4/h9-10,17H,5-8,14H2,1-4H3,(H,15,18)(H,16,19)/t9-,10?/m0/s1
InChIKeyDFFDWCFQQMNPNS-RGURZIINSA-N
XLogP0.12
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetate
CID 21016958
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate (CID 58979688) is tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate is CNC(=O)C(O)[C@H](CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate?
The InChIKey is DFFDWCFQQMNPNS-RGURZIINSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-13(2,3)20-12(19)16-9(7-5-6-8-14)10(17)11(18)15-4/h9-10,17H,5-8,14H2,1-4H3,(H,15,18)(H,16,19)/t9-,10?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate?
tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 58979688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).