(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate

C15H23N3O4 — CID 87856942

IUPAC(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate
SMILESCC(C)(C)N([C@@H](CCC(=O)N=C=O)C(=O)N=C=O)C(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-14(2,3)18(15(4,5)6)11(13(22)17-10-20)7-8-12(21)16-9-19/h11H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyXXSDXFQBQHIALU-NSHDSACASA-N
MW309.37 g/mol
LogP1.76
Rot. Bonds5

About (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate

(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate (PubChem CID 87856942) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate.

Molecular Properties

Compound Name(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate
PubChem CID87856942
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate
SMILESCC(C)(C)N([C@@H](CCC(=O)N=C=O)C(=O)N=C=O)C(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-14(2,3)18(15(4,5)6)11(13(22)17-10-20)7-8-12(21)16-9-19/h11H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyXXSDXFQBQHIALU-NSHDSACASA-N
XLogP1.76
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-methoxypentanoyl isocyanate
CID 103513057
(2S)-2-amino-5-isocyanato-5-oxopentanoic acid
CID 174715855
(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate
CID 22825992
5-oxopentanoyl isocyanate
CID 175270373
2,3,3-trichloropropanoyl isocyanate
CID 175594995
8-oxooctanoyl isocyanate
CID 175108749
(2S,3S)-2-amino-3-methylpentanoyl isocyanate
CID 141356203
2-(ethylamino)acetyl isocyanate
CID 175571461
2,2-dimethylpropyl N-(oxomethylidene)carbamate
CID 22163539
2-phenoxyacetyl isocyanate
CID 12655631
tert-butyl (2S)-2-isocyanato-5-oxohexanoate
CID 161090489
(4S)-4-[tert-butyl(methyl)amino]-6,6-dimethyl-5-oxoheptanamide
CID 170423984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate?
The IUPAC name of (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate (CID 87856942) is (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate.
What is the SMILES notation for (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate?
The canonical SMILES for (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate is CC(C)(C)N([C@@H](CCC(=O)N=C=O)C(=O)N=C=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate?
The InChIKey is XXSDXFQBQHIALU-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O4/c1-14(2,3)18(15(4,5)6)11(13(22)17-10-20)7-8-12(21)16-9-19/h11H,7-8H2,1-6H3/t11-/m0/s1.
What are the key properties of (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate?
(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate has a molecular weight of 309.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ditert-butylamino)pentanedioyl diisocyanate is sourced from PubChem (CID 87856942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).