(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid

C12H19Cl2NO5 — CID 161138429

IUPAC(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCl)C(=O)C[C@@H](CCl)C(=O)O
InChIInChI=1S/C12H19Cl2NO5/c1-12(2,3)20-11(19)15-8(6-14)9(16)4-7(5-13)10(17)18/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t7-,8-/m0/s1
InChIKeyUNCMNEZSBXEKRS-YUMQZZPRSA-N
MW328.19 g/mol
LogP2.02
Rot. Bonds7

About (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid

(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid (PubChem CID 161138429) has the molecular formula C12H19Cl2NO5 and a molecular weight of 328.19 g/mol. Its IUPAC name is (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
PubChem CID161138429
Molecular FormulaC12H19Cl2NO5
Molecular Weight328.19 g/mol
Exact Mass327.06
IUPAC Name(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCl)C(=O)C[C@@H](CCl)C(=O)O
InChIInChI=1S/C12H19Cl2NO5/c1-12(2,3)20-11(19)15-8(6-14)9(16)4-7(5-13)10(17)18/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t7-,8-/m0/s1
InChIKeyUNCMNEZSBXEKRS-YUMQZZPRSA-N
XLogP2.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid with MolForge

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Related Compounds

(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10893135
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
CID 89439150
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The IUPAC name of (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid (CID 161138429) is (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid.
What is the SMILES notation for (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The canonical SMILES for (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCl)C(=O)C[C@@H](CCl)C(=O)O.
What is the InChIKey of (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The InChIKey is UNCMNEZSBXEKRS-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H19Cl2NO5/c1-12(2,3)20-11(19)15-8(6-14)9(16)4-7(5-13)10(17)18/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid is sourced from PubChem (CID 161138429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).