tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate

C11H22ClN3O3 — CID 59806972

IUPACtert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate
SMILESCNC(=O)[C@@H](CCCNCl)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)15-8(9(16)13-4)6-5-7-14-12/h8,14H,5-7H2,1-4H3,(H,13,16)(H,15,17)/t8-/m1/s1
InChIKeyZRQARFCBVXINCK-MRVPVSSYSA-N
MW279.77 g/mol
LogP1.15
Rot. Bonds6

About tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 59806972) has the molecular formula C11H22ClN3O3 and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate
PubChem CID59806972
Molecular FormulaC11H22ClN3O3
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Nametert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate
SMILESCNC(=O)[C@@H](CCCNCl)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)15-8(9(16)13-4)6-5-7-14-12/h8,14H,5-7H2,1-4H3,(H,13,16)(H,15,17)/t8-/m1/s1
InChIKeyZRQARFCBVXINCK-MRVPVSSYSA-N
XLogP1.15
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850
tert-butyl N-[5-(4-hydroxycyclohexyl)-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 175536770
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]carbamate
CID 175536652
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 11343618
tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
CID 145013011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate (CID 59806972) is tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate is CNC(=O)[C@@H](CCCNCl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is ZRQARFCBVXINCK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)15-8(9(16)13-4)6-5-7-14-12/h8,14H,5-7H2,1-4H3,(H,13,16)(H,15,17)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 279.77 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59806972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).